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

C15H12ClFIN5O — CID 19476178

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C15H12ClFIN5O/c1-22-14(12(18)7-19-22)15(24)20-13-4-5-23(21-13)8-9-2-3-10(17)6-11(9)16/h2-7H,8H2,1H3,(H,20,21,24)
InChIKeyDYYKMOUCZPDGFR-UHFFFAOYSA-N
MW459.65 g/mol
LogP3.31
Rot. Bonds4

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476178) has the molecular formula C15H12ClFIN5O and a molecular weight of 459.65 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19476178
Molecular FormulaC15H12ClFIN5O
Molecular Weight459.65 g/mol
Exact Mass458.98
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C15H12ClFIN5O/c1-22-14(12(18)7-19-22)15(24)20-13-4-5-23(21-13)8-9-2-3-10(17)6-11(9)16/h2-7H,8H2,1H3,(H,20,21,24)
InChIKeyDYYKMOUCZPDGFR-UHFFFAOYSA-N
XLogP3.31
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 53.31
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-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479942
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19476749
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496248
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526561
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268314
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxybenzamide
CID 19402880
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-ethylbutanamide
CID 19402868
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19403011
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569956
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19267425

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476178) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is DYYKMOUCZPDGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFIN5O/c1-22-14(12(18)7-19-22)15(24)20-13-4-5-23(21-13)8-9-2-3-10(17)6-11(9)16/h2-7H,8H2,1H3,(H,20,21,24).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 459.65 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).