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

C29H30Cl2N6O2 — CID 139296340

IUPAC[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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(c1ncc(Cl)cc1Cl)CC2
InChIInChI=1S/C29H30Cl2N6O2/c1-17(2)16-39-25-6-4-5-18(3)26(25)37-27(19-7-9-21(10-8-19)34-29(32)38)22-15-36(12-11-24(22)35-37)28-23(31)13-20(30)14-33-28/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H3,32,34,38)
InChIKeyCERWJBZALYPMHD-UHFFFAOYSA-N
MW565.51 g/mol
LogP6.64
Rot. Bonds7

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

[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296340) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296340
Molecular FormulaC29H30Cl2N6O2
Molecular Weight565.51 g/mol
Exact Mass564.18
IUPAC Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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(c1ncc(Cl)cc1Cl)CC2
InChIInChI=1S/C29H30Cl2N6O2/c1-17(2)16-39-25-6-4-5-18(3)26(25)37-27(19-7-9-21(10-8-19)34-29(32)38)22-15-36(12-11-24(22)35-37)28-23(31)13-20(30)14-33-28/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H3,32,34,38)
InChIKeyCERWJBZALYPMHD-UHFFFAOYSA-N
XLogP6.64
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296340) is [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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(c1ncc(Cl)cc1Cl)CC2.
What is the InChIKey of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is CERWJBZALYPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-17(2)16-39-25-6-4-5-18(3)26(25)37-27(19-7-9-21(10-8-19)34-29(32)38)22-15-36(12-11-24(22)35-37)28-23(31)13-20(30)14-33-28/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H3,32,34,38).
What are the key properties of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 565.51 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).