1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C18H15ClFN7O — CID 71555837

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCn1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc23)cn1
InChIInChI=1S/C18H15ClFN7O/c1-27-9-11(7-23-27)17-12-8-21-16(5-15(12)25-26-17)24-18(28)22-6-10-2-3-14(20)13(19)4-10/h2-5,7-9H,6H2,1H3,(H,25,26)(H2,21,22,24,28)
InChIKeyDBJCOYVPAFHCHK-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.47
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71555837) has the molecular formula C18H15ClFN7O and a molecular weight of 399.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71555837
Molecular FormulaC18H15ClFN7O
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCn1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc23)cn1
InChIInChI=1S/C18H15ClFN7O/c1-27-9-11(7-23-27)17-12-8-21-16(5-15(12)25-26-17)24-18(28)22-6-10-2-3-14(20)13(19)4-10/h2-5,7-9H,6H2,1H3,(H,25,26)(H2,21,22,24,28)
InChIKeyDBJCOYVPAFHCHK-UHFFFAOYSA-N
XLogP3.47
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71555837) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is Cn1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc23)cn1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is DBJCOYVPAFHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O/c1-27-9-11(7-23-27)17-12-8-21-16(5-15(12)25-26-17)24-18(28)22-6-10-2-3-14(20)13(19)4-10/h2-5,7-9H,6H2,1H3,(H,25,26)(H2,21,22,24,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 399.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71555837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).