N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide

C17H17FIN5O — CID 19476145

IUPACN-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)c1c(I)cnn1C
InChIInChI=1S/C17H17FIN5O/c1-10-15(21-17(25)16-14(19)8-20-23(16)3)11(2)24(22-10)9-12-6-4-5-7-13(12)18/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyWWYAXQPWDHSRKU-UHFFFAOYSA-N
MW453.26 g/mol
LogP3.28
Rot. Bonds4

About N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476145) has the molecular formula C17H17FIN5O and a molecular weight of 453.26 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19476145
Molecular FormulaC17H17FIN5O
Molecular Weight453.26 g/mol
Exact Mass453.05
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2F)c(C)c1NC(=O)c1c(I)cnn1C
InChIInChI=1S/C17H17FIN5O/c1-10-15(21-17(25)16-14(19)8-20-23(16)3)11(2)24(22-10)9-12-6-4-5-7-13(12)18/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyWWYAXQPWDHSRKU-UHFFFAOYSA-N
XLogP3.28
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 53.28
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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476051
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267684
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555850
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496108
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylbenzoyl)benzamide
CID 19408227
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19412098
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
2-(4-bromopyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19408238
2-(4-chloropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19538527
5-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494380

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476145) is N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide is Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)c1c(I)cnn1C.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is WWYAXQPWDHSRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN5O/c1-10-15(21-17(25)16-14(19)8-20-23(16)3)11(2)24(22-10)9-12-6-4-5-7-13(12)18/h4-8H,9H2,1-3H3,(H,21,25).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 453.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).