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

C19H17ClFN7O — CID 71554799

IUPAC1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17ClFN7O/c1-10(11-3-4-15(21)14(20)5-11)24-19(29)25-17-6-16-13(8-22-17)18(27-26-16)12-7-23-28(2)9-12/h3-10H,1-2H3,(H,26,27)(H2,22,24,25,29)/t10-/m1/s1
InChIKeySKKQHCXDOFMOGY-SNVBAGLBSA-N
MW413.84 g/mol
LogP4.03
Rot. Bonds4

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

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71554799) has the molecular formula C19H17ClFN7O and a molecular weight of 413.84 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71554799
Molecular FormulaC19H17ClFN7O
Molecular Weight413.84 g/mol
Exact Mass413.12
IUPAC Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17ClFN7O/c1-10(11-3-4-15(21)14(20)5-11)24-19(29)25-17-6-16-13(8-22-17)18(27-26-16)12-7-23-28(2)9-12/h3-10H,1-2H3,(H,26,27)(H2,22,24,25,29)/t10-/m1/s1
InChIKeySKKQHCXDOFMOGY-SNVBAGLBSA-N
XLogP4.03
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71554799) is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is SKKQHCXDOFMOGY-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17ClFN7O/c1-10(11-3-4-15(21)14(20)5-11)24-19(29)25-17-6-16-13(8-22-17)18(27-26-16)12-7-23-28(2)9-12/h3-10H,1-2H3,(H,26,27)(H2,22,24,25,29)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 413.84 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71554799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).