[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde

C34H34Cl2F2N10O4 — CID 164987805

IUPAC[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CC2CC2)nn1.OCc1cc(F)ccc1-n1ccc(Cl)n1.OCc1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1
InChIInChI=1S/C17H17ClFN5O2.C10H8ClFN2O.C7H9N3O/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;11-10-3-4-14(13-10)9-2-1-8(12)5-7(9)6-15;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-6,8,10,17,25-26H,1-2,7,9H2;1-5,15H,6H2;4-6H,1-3H2
InChIKeyGKGKUSSWWMEBRM-UHFFFAOYSA-N
MW755.61 g/mol
LogP4.90
Rot. Bonds11

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

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde (PubChem CID 164987805) has the molecular formula C34H34Cl2F2N10O4 and a molecular weight of 755.61 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
PubChem CID164987805
Molecular FormulaC34H34Cl2F2N10O4
Molecular Weight755.61 g/mol
Exact Mass754.21
IUPAC Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CC2CC2)nn1.OCc1cc(F)ccc1-n1ccc(Cl)n1.OCc1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1
InChIInChI=1S/C17H17ClFN5O2.C10H8ClFN2O.C7H9N3O/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;11-10-3-4-14(13-10)9-2-1-8(12)5-7(9)6-15;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-6,8,10,17,25-26H,1-2,7,9H2;1-5,15H,6H2;4-6H,1-3H2
InChIKeyGKGKUSSWWMEBRM-UHFFFAOYSA-N
XLogP4.90
TPSA174.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
The IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde (CID 164987805) is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde is O=Cc1cn(CC2CC2)nn1.OCc1cc(F)ccc1-n1ccc(Cl)n1.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;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
The InChIKey is GKGKUSSWWMEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2.C10H8ClFN2O.C7H9N3O/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;11-10-3-4-14(13-10)9-2-1-8(12)5-7(9)6-15;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-6,8,10,17,25-26H,1-2,7,9H2;1-5,15H,6H2;4-6H,1-3H2.
What are the key properties of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde?
[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde has a molecular weight of 755.61 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 164987805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).