[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C35H43N5O — CID 139296405

IUPAC[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1ccc(C(C)(C)C)cc1N1CCc2nn(-c3c(C)cccc3CC(C)C)c(-c3ccc(NC(N)=O)cc3)c2C1
InChIInChI=1S/C35H43N5O/c1-22(2)19-26-10-8-9-24(4)32(26)40-33(25-12-15-28(16-13-25)37-34(36)41)29-21-39(18-17-30(29)38-40)31-20-27(35(5,6)7)14-11-23(31)3/h8-16,20,22H,17-19,21H2,1-7H3,(H3,36,37,41)
InChIKeyPODKDPVUPDAAQU-UHFFFAOYSA-N
MW549.76 g/mol
LogP7.71
Rot. Bonds6

About [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296405) has the molecular formula C35H43N5O and a molecular weight of 549.76 g/mol. Its IUPAC name is [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296405
Molecular FormulaC35H43N5O
Molecular Weight549.76 g/mol
Exact Mass549.35
IUPAC Name[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1ccc(C(C)(C)C)cc1N1CCc2nn(-c3c(C)cccc3CC(C)C)c(-c3ccc(NC(N)=O)cc3)c2C1
InChIInChI=1S/C35H43N5O/c1-22(2)19-26-10-8-9-24(4)32(26)40-33(25-12-15-28(16-13-25)37-34(36)41)29-21-39(18-17-30(29)38-40)31-20-27(35(5,6)7)14-11-23(31)3/h8-16,20,22H,17-19,21H2,1-7H3,(H3,36,37,41)
InChIKeyPODKDPVUPDAAQU-UHFFFAOYSA-N
XLogP7.71
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296405) is [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1ccc(C(C)(C)C)cc1N1CCc2nn(-c3c(C)cccc3CC(C)C)c(-c3ccc(NC(N)=O)cc3)c2C1.
What is the InChIKey of [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is PODKDPVUPDAAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O/c1-22(2)19-26-10-8-9-24(4)32(26)40-33(25-12-15-28(16-13-25)37-34(36)41)29-21-39(18-17-30(29)38-40)31-20-27(35(5,6)7)14-11-23(31)3/h8-16,20,22H,17-19,21H2,1-7H3,(H3,36,37,41).
What are the key properties of [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 549.76 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).