[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone

C17H15ClFN5O2 — CID 164719121

IUPAC[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CC2CC2)nn1)c1cc(Cl)nn1-c1ccc(F)cc1CO
InChIInChI=1S/C17H15ClFN5O2/c18-16-6-15(17(26)13-8-23(22-20-13)7-10-1-2-10)24(21-16)14-4-3-12(19)5-11(14)9-25/h3-6,8,10,25H,1-2,7,9H2
InChIKeyKXWPMWWTTLBOTD-UHFFFAOYSA-N
MW375.79 g/mol
LogP2.39
Rot. Bonds6

About [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone (PubChem CID 164719121) has the molecular formula C17H15ClFN5O2 and a molecular weight of 375.79 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
PubChem CID164719121
Molecular FormulaC17H15ClFN5O2
Molecular Weight375.79 g/mol
Exact Mass375.09
IUPAC Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CC2CC2)nn1)c1cc(Cl)nn1-c1ccc(F)cc1CO
InChIInChI=1S/C17H15ClFN5O2/c18-16-6-15(17(26)13-8-23(22-20-13)7-10-1-2-10)24(21-16)14-4-3-12(19)5-11(14)9-25/h3-6,8,10,25H,1-2,7,9H2
InChIKeyKXWPMWWTTLBOTD-UHFFFAOYSA-N
XLogP2.39
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?
The IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone (CID 164719121) is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone is O=C(c1cn(CC2CC2)nn1)c1cc(Cl)nn1-c1ccc(F)cc1CO.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?
The InChIKey is KXWPMWWTTLBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2/c18-16-6-15(17(26)13-8-23(22-20-13)7-10-1-2-10)24(21-16)14-4-3-12(19)5-11(14)9-25/h3-6,8,10,25H,1-2,7,9H2.
What are the key properties of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?
[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone has a molecular weight of 375.79 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 164719121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).