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

C14H10ClFIN5O — CID 19479942

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1[nH]ncc1I
InChIInChI=1S/C14H10ClFIN5O/c15-10-5-9(16)2-1-8(10)7-22-4-3-12(21-22)19-14(23)13-11(17)6-18-20-13/h1-6H,7H2,(H,18,20)(H,19,21,23)
InChIKeyTWWCEXHXSNFXMX-UHFFFAOYSA-N
MW445.62 g/mol
LogP3.30
Rot. Bonds4

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide (PubChem CID 19479942) has the molecular formula C14H10ClFIN5O and a molecular weight of 445.62 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide
PubChem CID19479942
Molecular FormulaC14H10ClFIN5O
Molecular Weight445.62 g/mol
Exact Mass444.96
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1[nH]ncc1I
InChIInChI=1S/C14H10ClFIN5O/c15-10-5-9(16)2-1-8(10)7-22-4-3-12(21-22)19-14(23)13-11(17)6-18-20-13/h1-6H,7H2,(H,18,20)(H,19,21,23)
InChIKeyTWWCEXHXSNFXMX-UHFFFAOYSA-N
XLogP3.30
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479975
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476178
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
4-bromo-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345307
3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403014
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509180
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
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19267425
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19476749
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526561

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide (CID 19479942) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide is O=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1[nH]ncc1I.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide?
The InChIKey is TWWCEXHXSNFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFIN5O/c15-10-5-9(16)2-1-8(10)7-22-4-3-12(21-22)19-14(23)13-11(17)6-18-20-13/h1-6H,7H2,(H,18,20)(H,19,21,23).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide has a molecular weight of 445.62 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).