N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide

C17H17ClIN5O — CID 19262072

IUPACN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1nn(C)cc1I
InChIInChI=1S/C17H17ClIN5O/c1-10-15(20-17(25)16-14(19)9-23(3)22-16)11(2)24(21-10)8-12-5-4-6-13(18)7-12/h4-7,9H,8H2,1-3H3,(H,20,25)
InChIKeyZKKGWPMOGPSFDS-UHFFFAOYSA-N
MW469.71 g/mol
LogP3.79
Rot. Bonds4

About N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 19262072) has the molecular formula C17H17ClIN5O and a molecular weight of 469.71 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID19262072
Molecular FormulaC17H17ClIN5O
Molecular Weight469.71 g/mol
Exact Mass469.02
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1nn(C)cc1I
InChIInChI=1S/C17H17ClIN5O/c1-10-15(20-17(25)16-14(19)9-23(3)22-16)11(2)24(21-10)8-12-5-4-6-13(18)7-12/h4-7,9H,8H2,1-3H3,(H,20,25)
InChIKeyZKKGWPMOGPSFDS-UHFFFAOYSA-N
XLogP3.79
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-4-carboxamide
CID 35521557
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19396090
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525315
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281407
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525621
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670
5-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-methoxybenzamide
CID 19346674
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408497
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521990
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 19262072) is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide is Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1nn(C)cc1I.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is ZKKGWPMOGPSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN5O/c1-10-15(20-17(25)16-14(19)9-23(3)22-16)11(2)24(21-10)8-12-5-4-6-13(18)7-12/h4-7,9H,8H2,1-3H3,(H,20,25).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 469.71 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).