1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea

C28H28N6O2 — CID 141473151

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2Oc2ccc3[nH]ncc3c2)n(-c2ccccc2)n1
InChIInChI=1S/C28H28N6O2/c1-28(2,3)25-16-26(34(33-25)21-10-5-4-6-11-21)31-27(35)29-17-19-9-7-8-12-24(19)36-22-13-14-23-20(15-22)18-30-32-23/h4-16,18H,17H2,1-3H3,(H,30,32)(H2,29,31,35)
InChIKeyRANRFRAHPHGQRW-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.16
Rot. Bonds6

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea (PubChem CID 141473151) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
PubChem CID141473151
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2Oc2ccc3[nH]ncc3c2)n(-c2ccccc2)n1
InChIInChI=1S/C28H28N6O2/c1-28(2,3)25-16-26(34(33-25)21-10-5-4-6-11-21)31-27(35)29-17-19-9-7-8-12-24(19)36-22-13-14-23-20(15-22)18-30-32-23/h4-16,18H,17H2,1-3H3,(H,30,32)(H2,29,31,35)
InChIKeyRANRFRAHPHGQRW-UHFFFAOYSA-N
XLogP6.16
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
CID 141473128
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
CID 59151897
1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162663368
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
CID 129021130
2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate
CID 118395656
[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]-(2-methoxyethyl)carbamic acid
CID 134298074

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea (CID 141473151) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea is CC(C)(C)c1cc(NC(=O)NCc2ccccc2Oc2ccc3[nH]ncc3c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea?
The InChIKey is RANRFRAHPHGQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-28(2,3)25-16-26(34(33-25)21-10-5-4-6-11-21)31-27(35)29-17-19-9-7-8-12-24(19)36-22-13-14-23-20(15-22)18-30-32-23/h4-16,18H,17H2,1-3H3,(H,30,32)(H2,29,31,35).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea has a molecular weight of 480.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea is sourced from PubChem (CID 141473151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).