[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C14H12ClF3N4O3 — CID 40683429

IUPAC[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3cc(Cl)cn3)o2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H12ClF3N4O3/c1-8-4-13(24,14(16,17)18)22(20-8)12(23)11-3-2-10(25-11)7-21-6-9(15)5-19-21/h2-3,5-6,24H,4,7H2,1H3/t13-/m0/s1
InChIKeyPUSPVHLNSLYEGQ-ZDUSSCGKSA-N
MW376.72 g/mol
LogP2.65
Rot. Bonds3

About [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40683429) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID40683429
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC Name[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3cc(Cl)cn3)o2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H12ClF3N4O3/c1-8-4-13(24,14(16,17)18)22(20-8)12(23)11-3-2-10(25-11)7-21-6-9(15)5-19-21/h2-3,5-6,24H,4,7H2,1H3/t13-/m0/s1
InChIKeyPUSPVHLNSLYEGQ-ZDUSSCGKSA-N
XLogP2.65
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 40610219
5-[(4-chloropyrazol-1-yl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)furan-2-carboxamide
CID 29096511
(2S)-2-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 40610245
5-[(4-chloropyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 44820958
(2-chlorophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2859270
(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3288494
(4-chloro-1-methylpyrazol-5-yl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40573603
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35335152
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
5-[(4-chloropyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]furan-2-carboxamide
CID 39891375
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 44820904
[4-[(2-chlorophenoxy)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998496

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 40683429) is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cn3cc(Cl)cn3)o2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is PUSPVHLNSLYEGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c1-8-4-13(24,14(16,17)18)22(20-8)12(23)11-3-2-10(25-11)7-21-6-9(15)5-19-21/h2-3,5-6,24H,4,7H2,1H3/t13-/m0/s1.
What are the key properties of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 376.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40683429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).