1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea

C36H39N7O2 — CID 68823127

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc4cnccc4n3)CC2)cc1
InChIInChI=1S/C36H39N7O2/c1-24-9-12-28(13-10-24)43-33(22-32(41-43)36(2,3)4)40-35(45)39-29-8-6-5-7-26(29)21-25-16-19-42(20-17-25)34(44)31-14-11-27-23-37-18-15-30(27)38-31/h5-15,18,22-23,25H,16-17,19-21H2,1-4H3,(H2,39,40,45)
InChIKeyOGBVXOGUOKEDDY-UHFFFAOYSA-N
MW601.76 g/mol
LogP7.16
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68823127) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
PubChem CID68823127
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc4cnccc4n3)CC2)cc1
InChIInChI=1S/C36H39N7O2/c1-24-9-12-28(13-10-24)43-33(22-32(41-43)36(2,3)4)40-35(45)39-29-8-6-5-7-26(29)21-25-16-19-42(20-17-25)34(44)31-14-11-27-23-37-18-15-30(27)38-31/h5-15,18,22-23,25H,16-17,19-21H2,1-4H3,(H2,39,40,45)
InChIKeyOGBVXOGUOKEDDY-UHFFFAOYSA-N
XLogP7.16
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823572
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824788
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823364
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68827211
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822994
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68826396
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823740
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68822791
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68826462
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824675
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68827486
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823788

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea (CID 68823127) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc4cnccc4n3)CC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is OGBVXOGUOKEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-24-9-12-28(13-10-24)43-33(22-32(41-43)36(2,3)4)40-35(45)39-29-8-6-5-7-26(29)21-25-16-19-42(20-17-25)34(44)31-14-11-27-23-37-18-15-30(27)38-31/h5-15,18,22-23,25H,16-17,19-21H2,1-4H3,(H2,39,40,45).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 601.76 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68823127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).