4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide

C17H22IN3O3 — CID 97320716

IUPAC4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide
SMILESC[C@H](O)CC(C)(C)CNC(=O)c1nn(-c2ccccc2I)cc1O
InChIInChI=1S/C17H22IN3O3/c1-11(22)8-17(2,3)10-19-16(24)15-14(23)9-21(20-15)13-7-5-4-6-12(13)18/h4-7,9,11,22-23H,8,10H2,1-3H3,(H,19,24)/t11-/m0/s1
InChIKeyRVIMCZXLVMWJIT-NSHDSACASA-N
MW443.29 g/mol
LogP2.71
Rot. Bonds6

About 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide

4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide (PubChem CID 97320716) has the molecular formula C17H22IN3O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide
PubChem CID97320716
Molecular FormulaC17H22IN3O3
Molecular Weight443.29 g/mol
Exact Mass443.07
IUPAC Name4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide
SMILESC[C@H](O)CC(C)(C)CNC(=O)c1nn(-c2ccccc2I)cc1O
InChIInChI=1S/C17H22IN3O3/c1-11(22)8-17(2,3)10-19-16(24)15-14(23)9-21(20-15)13-7-5-4-6-12(13)18/h4-7,9,11,22-23H,8,10H2,1-3H3,(H,19,24)/t11-/m0/s1
InChIKeyRVIMCZXLVMWJIT-NSHDSACASA-N
XLogP2.71
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)pyrazole-3-carboxamide
CID 111480425
N-(4-hydroxy-2,2-dimethylpentyl)-4-phenylbenzamide
CID 111480227
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 111480109
1-(2-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)-5-methylpyrazole-4-carboxamide
CID 111480283
1-(3-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)pyrazole-3-carboxamide
CID 111480306
3-(benzimidazol-1-yl)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111520132
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 111480033
1-(benzimidazol-1-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478766
N-(4-hydroxy-2,2-dimethylpentyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 111480679
5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
CID 111467891
1-cyclopropyl-N-(4-hydroxy-2,2-dimethylpentyl)pyrrole-2-carboxamide
CID 110007410
4-N-(4-hydroxy-2,2-dimethylpentyl)benzene-1,4-dicarboxamide
CID 111520130

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide (CID 97320716) is 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide is C[C@H](O)CC(C)(C)CNC(=O)c1nn(-c2ccccc2I)cc1O.
What is the InChIKey of 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide?
The InChIKey is RVIMCZXLVMWJIT-NSHDSACASA-N. The full InChI is InChI=1S/C17H22IN3O3/c1-11(22)8-17(2,3)10-19-16(24)15-14(23)9-21(20-15)13-7-5-4-6-12(13)18/h4-7,9,11,22-23H,8,10H2,1-3H3,(H,19,24)/t11-/m0/s1.
What are the key properties of 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide?
4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide has a molecular weight of 443.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-1-(2-iodophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 97320716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).