3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide

C15H17Cl2N3O2 — CID 91639398

IUPAC3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C15H17Cl2N3O2/c1-8(2)14(7-21)18-15(22)13-6-12(19-20-13)10-4-3-9(16)5-11(10)17/h3-6,8,14,21H,7H2,1-2H3,(H,18,22)(H,19,20)/t14-/m1/s1
InChIKeyZBZCHUQJKSUTEI-CQSZACIVSA-N
MW342.23 g/mol
LogP3.13
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide

3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 91639398) has the molecular formula C15H17Cl2N3O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID91639398
Molecular FormulaC15H17Cl2N3O2
Molecular Weight342.23 g/mol
Exact Mass341.07
IUPAC Name3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C15H17Cl2N3O2/c1-8(2)14(7-21)18-15(22)13-6-12(19-20-13)10-4-3-9(16)5-11(10)17/h3-6,8,14,21H,7H2,1-2H3,(H,18,22)(H,19,20)/t14-/m1/s1
InChIKeyZBZCHUQJKSUTEI-CQSZACIVSA-N
XLogP3.13
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide (CID 91639398) is 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide is CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZBZCHUQJKSUTEI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17Cl2N3O2/c1-8(2)14(7-21)18-15(22)13-6-12(19-20-13)10-4-3-9(16)5-11(10)17/h3-6,8,14,21H,7H2,1-2H3,(H,18,22)(H,19,20)/t14-/m1/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 342.23 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91639398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).