[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C34H39N5O3 — CID 139296477

IUPAC[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)c1ccccc1C(C)C)CC2
InChIInChI=1S/C34H39N5O3/c1-21(2)20-42-30-12-8-9-23(5)31(30)39-32(24-13-15-25(16-14-24)36-34(35)41)28-19-38(18-17-29(28)37-39)33(40)27-11-7-6-10-26(27)22(3)4/h6-16,21-22H,17-20H2,1-5H3,(H3,35,36,41)
InChIKeyCTYIDWZPIVZYRK-UHFFFAOYSA-N
MW565.72 g/mol
LogP6.70
Rot. Bonds8

About [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296477) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296477
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)c1ccccc1C(C)C)CC2
InChIInChI=1S/C34H39N5O3/c1-21(2)20-42-30-12-8-9-23(5)31(30)39-32(24-13-15-25(16-14-24)36-34(35)41)28-19-38(18-17-29(28)37-39)33(40)27-11-7-6-10-26(27)22(3)4/h6-16,21-22H,17-20H2,1-5H3,(H3,35,36,41)
InChIKeyCTYIDWZPIVZYRK-UHFFFAOYSA-N
XLogP6.70
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296477) is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)c1ccccc1C(C)C)CC2.
What is the InChIKey of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is CTYIDWZPIVZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-21(2)20-42-30-12-8-9-23(5)31(30)39-32(24-13-15-25(16-14-24)36-34(35)41)28-19-38(18-17-29(28)37-39)33(40)27-11-7-6-10-26(27)22(3)4/h6-16,21-22H,17-20H2,1-5H3,(H3,35,36,41).
What are the key properties of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 565.72 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).