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

C17H17ClFN5O2 — CID 164718895

IUPAC[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOCc1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1
InChIInChI=1S/C17H17ClFN5O2/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/h3-6,8,10,17,25-26H,1-2,7,9H2
InChIKeyJTQDEMRGMPHJHG-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.24
Rot. Bonds6

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

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 164718895) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
PubChem CID164718895
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOCc1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1
InChIInChI=1S/C17H17ClFN5O2/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/h3-6,8,10,17,25-26H,1-2,7,9H2
InChIKeyJTQDEMRGMPHJHG-UHFFFAOYSA-N
XLogP2.24
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.24
H-Bond Donors ≤ 52
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]methanol?
The IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 164718895) is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol is OCc1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The InChIKey is JTQDEMRGMPHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/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/h3-6,8,10,17,25-26H,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]methanol?
[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 377.81 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 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]methanol is sourced from PubChem (CID 164718895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).