1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea

C32H33N7O3 — CID 134427054

IUPAC1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C32H33N7O3/c1-4-5-8-22-19-30(39(38-22)23-13-11-21(2)12-14-23)37-32(41)35-27-15-16-28(26-10-7-6-9-25(26)27)42-24-17-18-34-29(20-24)36-31(40)33-3/h6-7,9-20H,4-5,8H2,1-3H3,(H2,35,37,41)(H2,33,34,36,40)
InChIKeySISRBUHEEPUKQF-UHFFFAOYSA-N
MW563.66 g/mol
LogP7.26
Rot. Bonds9

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 134427054) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
PubChem CID134427054
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C32H33N7O3/c1-4-5-8-22-19-30(39(38-22)23-13-11-21(2)12-14-23)37-32(41)35-27-15-16-28(26-10-7-6-9-25(26)27)42-24-17-18-34-29(20-24)36-31(40)33-3/h6-7,9-20H,4-5,8H2,1-3H3,(H2,35,37,41)(H2,33,34,36,40)
InChIKeySISRBUHEEPUKQF-UHFFFAOYSA-N
XLogP7.26
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide
CID 134427026
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
CID 71260579
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 130457724
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxypropanamide
CID 143967329
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315348
2-methoxy-N-[4-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 71260881
N-[4-[4-[[3-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
CID 137427950
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 134468768
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315465
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 134427037
N-[4-[4-[[3-cyclopropyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
CID 54589303
N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide
CID 134426963

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 134427054) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The InChIKey is SISRBUHEEPUKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-4-5-8-22-19-30(39(38-22)23-13-11-21(2)12-14-23)37-32(41)35-27-15-16-28(26-10-7-6-9-25(26)27)42-24-17-18-34-29(20-24)36-31(40)33-3/h6-7,9-20H,4-5,8H2,1-3H3,(H2,35,37,41)(H2,33,34,36,40).
What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 563.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 134427054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).