1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H17ClFN7O — CID 71554729

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCn1cc2cc(-c3n[nH]c4cc(NC(=O)NCc5ccc(F)c(Cl)c5)ncc34)ccc2n1
InChIInChI=1S/C22H17ClFN7O/c1-31-11-14-7-13(3-5-18(14)30-31)21-15-10-25-20(8-19(15)28-29-21)27-22(32)26-9-12-2-4-17(24)16(23)6-12/h2-8,10-11H,9H2,1H3,(H,28,29)(H2,25,26,27,32)
InChIKeyJNQLRKHHOUIHBL-UHFFFAOYSA-N
MW449.88 g/mol
LogP4.63
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71554729) has the molecular formula C22H17ClFN7O and a molecular weight of 449.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71554729
Molecular FormulaC22H17ClFN7O
Molecular Weight449.88 g/mol
Exact Mass449.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCn1cc2cc(-c3n[nH]c4cc(NC(=O)NCc5ccc(F)c(Cl)c5)ncc34)ccc2n1
InChIInChI=1S/C22H17ClFN7O/c1-31-11-14-7-13(3-5-18(14)30-31)21-15-10-25-20(8-19(15)28-29-21)27-22(32)26-9-12-2-4-17(24)16(23)6-12/h2-8,10-11H,9H2,1H3,(H,28,29)(H2,25,26,27,32)
InChIKeyJNQLRKHHOUIHBL-UHFFFAOYSA-N
XLogP4.63
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 54.63
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-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71554729) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is Cn1cc2cc(-c3n[nH]c4cc(NC(=O)NCc5ccc(F)c(Cl)c5)ncc34)ccc2n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is JNQLRKHHOUIHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O/c1-31-11-14-7-13(3-5-18(14)30-31)21-15-10-25-20(8-19(15)28-29-21)27-22(32)26-9-12-2-4-17(24)16(23)6-12/h2-8,10-11H,9H2,1H3,(H,28,29)(H2,25,26,27,32).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 449.88 g/mol, XLogP of 4.63, 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-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71554729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).