1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine

C42H40N14O3 — CID 158546369

IUPAC1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine
SMILESCn1nc(-c2ccc(NC(=O)NCc3cn[nH]c3)cc2)c2cnccc21.Cn1nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)c2cnccc21.NCc1cn[nH]c1
InChIInChI=1S/C20H16N4O2.C18H17N7O.C4H7N3/c1-24-18-11-12-21-13-17(18)19(23-24)14-7-9-15(10-8-14)22-20(25)26-16-5-3-2-4-6-16;1-25-16-6-7-19-11-15(16)17(24-25)13-2-4-14(5-3-13)23-18(26)20-8-12-9-21-22-10-12;5-1-4-2-6-7-3-4/h2-13H,1H3,(H,22,25);2-7,9-11H,8H2,1H3,(H,21,22)(H2,20,23,26);2-3H,1,5H2,(H,6,7)
InChIKeyHPDWOVLGINCDPJ-UHFFFAOYSA-N
MW788.88 g/mol
LogP6.79
Rot. Bonds8

About 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine

1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine (PubChem CID 158546369) has the molecular formula C42H40N14O3 and a molecular weight of 788.88 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine
PubChem CID158546369
Molecular FormulaC42H40N14O3
Molecular Weight788.88 g/mol
Exact Mass788.34
IUPAC Name1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine
SMILESCn1nc(-c2ccc(NC(=O)NCc3cn[nH]c3)cc2)c2cnccc21.Cn1nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)c2cnccc21.NCc1cn[nH]c1
InChIInChI=1S/C20H16N4O2.C18H17N7O.C4H7N3/c1-24-18-11-12-21-13-17(18)19(23-24)14-7-9-15(10-8-14)22-20(25)26-16-5-3-2-4-6-16;1-25-16-6-7-19-11-15(16)17(24-25)13-2-4-14(5-3-13)23-18(26)20-8-12-9-21-22-10-12;5-1-4-2-6-7-3-4/h2-13H,1H3,(H,22,25);2-7,9-11H,8H2,1H3,(H,21,22)(H2,20,23,26);2-3H,1,5H2,(H,6,7)
InChIKeyHPDWOVLGINCDPJ-UHFFFAOYSA-N
XLogP6.79
TPSA224.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 56.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine with MolForge

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Related Compounds

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N-benzyl-N-methyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N-methyl-3-phenyl-N-(1-phenylethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;3-phenyl-N-(1-phenylethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;phenyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
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CID 160694836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine?
The IUPAC name of 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine (CID 158546369) is 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine?
The canonical SMILES for 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine is Cn1nc(-c2ccc(NC(=O)NCc3cn[nH]c3)cc2)c2cnccc21.Cn1nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)c2cnccc21.NCc1cn[nH]c1.
What is the InChIKey of 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine?
The InChIKey is HPDWOVLGINCDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2.C18H17N7O.C4H7N3/c1-24-18-11-12-21-13-17(18)19(23-24)14-7-9-15(10-8-14)22-20(25)26-16-5-3-2-4-6-16;1-25-16-6-7-19-11-15(16)17(24-25)13-2-4-14(5-3-13)23-18(26)20-8-12-9-21-22-10-12;5-1-4-2-6-7-3-4/h2-13H,1H3,(H,22,25);2-7,9-11H,8H2,1H3,(H,21,22)(H2,20,23,26);2-3H,1,5H2,(H,6,7).
What are the key properties of 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine?
1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine has a molecular weight of 788.88 g/mol, XLogP of 6.79, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea;phenyl N-[4-(1-methylpyrazolo[4,3-c]pyridin-3-yl)phenyl]carbamate;1H-pyrazol-4-ylmethanamine is sourced from PubChem (CID 158546369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).