4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C16H16IN5O — CID 19264112

IUPAC4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2I)n1
InChIInChI=1S/C16H16IN5O/c1-11-5-3-4-6-12(11)9-22-8-7-14(19-22)18-16(23)15-13(17)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,18,19,23)
InChIKeyBNKTXQVZEYJGMK-UHFFFAOYSA-N
MW421.24 g/mol
LogP2.83
Rot. Bonds4

About 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19264112) has the molecular formula C16H16IN5O and a molecular weight of 421.24 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
PubChem CID19264112
Molecular FormulaC16H16IN5O
Molecular Weight421.24 g/mol
Exact Mass421.04
IUPAC Name4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2I)n1
InChIInChI=1S/C16H16IN5O/c1-11-5-3-4-6-12(11)9-22-8-7-14(19-22)18-16(23)15-13(17)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,18,19,23)
InChIKeyBNKTXQVZEYJGMK-UHFFFAOYSA-N
XLogP2.83
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 52.83
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

4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 1223563
1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19474492
4-iodo-1-methyl-N-(1-methylpyrazol-3-yl)pyrazole-3-carboxamide
CID 19262071
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284921
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346
4-bromo-1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
CID 19480334
2,5-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]furan-3-carboxamide
CID 35274045
3-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462053
2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500485
3-N,4-N-bis(1-ethylpyrazol-3-yl)-1-methylpyrazole-3,4-dicarboxamide
CID 29097735
6-(1,3-dimethylpyrazol-4-yl)-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315307

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19264112) is 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2I)n1.
What is the InChIKey of 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
The InChIKey is BNKTXQVZEYJGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5O/c1-11-5-3-4-6-12(11)9-22-8-7-14(19-22)18-16(23)15-13(17)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,18,19,23).
What are the key properties of 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 421.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19264112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).