1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide

C45H47N11O7 — CID 160919217

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n[nH]1.O=C(Cc1ccc(-n2nccc2NC(=O)Nc2ccc(Oc3ccncc3)cc2)cc1)NCC(O)CO
InChIInChI=1S/C26H26N6O5.C19H21N5O2/c33-17-21(34)16-28-25(35)15-18-1-5-20(6-2-18)32-24(11-14-29-32)31-26(36)30-19-3-7-22(8-4-19)37-23-9-12-27-13-10-23;1-19(2,3)16-12-17(24-23-16)22-18(25)21-13-4-6-14(7-5-13)26-15-8-10-20-11-9-15/h1-14,21,33-34H,15-17H2,(H,28,35)(H2,30,31,36);4-12H,1-3H3,(H3,21,22,23,24,25)
InChIKeySRURATBEVXVYGR-UHFFFAOYSA-N
MW853.94 g/mol
LogP7.25
Rot. Bonds14

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide (PubChem CID 160919217) has the molecular formula C45H47N11O7 and a molecular weight of 853.94 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide
PubChem CID160919217
Molecular FormulaC45H47N11O7
Molecular Weight853.94 g/mol
Exact Mass853.37
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n[nH]1.O=C(Cc1ccc(-n2nccc2NC(=O)Nc2ccc(Oc3ccncc3)cc2)cc1)NCC(O)CO
InChIInChI=1S/C26H26N6O5.C19H21N5O2/c33-17-21(34)16-28-25(35)15-18-1-5-20(6-2-18)32-24(11-14-29-32)31-26(36)30-19-3-7-22(8-4-19)37-23-9-12-27-13-10-23;1-19(2,3)16-12-17(24-23-16)22-18(25)21-13-4-6-14(7-5-13)26-15-8-10-20-11-9-15/h1-14,21,33-34H,15-17H2,(H,28,35)(H2,30,31,36);4-12H,1-3H3,(H3,21,22,23,24,25)
InChIKeySRURATBEVXVYGR-UHFFFAOYSA-N
XLogP7.25
TPSA242.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.94
LogP ≤ 57.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

3-(3-tert-butyl-5-{[({2-fluoro-4-[(2-methylpyridin-4-yl)oxy]phenyl}amino)carbonyl]-amino}-1H-pyrazol-1-yl)-N-(2,3-dihydroxypropyl)benzamide
CID 11692714
3-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 53630106
1-[3-Tert-butyl-1-[3-[(2,3-dihydroxypropylamino)methyl]phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 53630149
4-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 53630204
1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 67252893
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-5-yl)-4-pyridinyl]oxy]phenyl]urea
CID 68444109
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69294401
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69296573
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297722
1-[3-Tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 87795296
1-(2-Fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 147842085
N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]-N'-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]methyl]-2-pyridinyl]butanediamide
CID 170058644

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide (CID 160919217) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n[nH]1.O=C(Cc1ccc(-n2nccc2NC(=O)Nc2ccc(Oc3ccncc3)cc2)cc1)NCC(O)CO.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
The InChIKey is SRURATBEVXVYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5.C19H21N5O2/c33-17-21(34)16-28-25(35)15-18-1-5-20(6-2-18)32-24(11-14-29-32)31-26(36)30-19-3-7-22(8-4-19)37-23-9-12-27-13-10-23;1-19(2,3)16-12-17(24-23-16)22-18(25)21-13-4-6-14(7-5-13)26-15-8-10-20-11-9-15/h1-14,21,33-34H,15-17H2,(H,28,35)(H2,30,31,36);4-12H,1-3H3,(H3,21,22,23,24,25).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide has a molecular weight of 853.94 g/mol, XLogP of 7.25, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea;N-(2,3-dihydroxypropyl)-2-[4-[5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 160919217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).