N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide

C14H11ClIN5O — CID 19479897

IUPACN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1[nH]ncc1I
InChIInChI=1S/C14H11ClIN5O/c15-10-5-18-21(8-10)7-9-2-1-3-11(4-9)19-14(22)13-12(16)6-17-20-13/h1-6,8H,7H2,(H,17,20)(H,19,22)
InChIKeyAOPXIGUXKHROFO-UHFFFAOYSA-N
MW427.63 g/mol
LogP3.16
Rot. Bonds4

About N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide (PubChem CID 19479897) has the molecular formula C14H11ClIN5O and a molecular weight of 427.63 g/mol. Its IUPAC name is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
PubChem CID19479897
Molecular FormulaC14H11ClIN5O
Molecular Weight427.63 g/mol
Exact Mass426.97
IUPAC NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1[nH]ncc1I
InChIInChI=1S/C14H11ClIN5O/c15-10-5-18-21(8-10)7-9-2-1-3-11(4-9)19-14(22)13-12(16)6-17-20-13/h1-6,8H,7H2,(H,17,20)(H,19,22)
InChIKeyAOPXIGUXKHROFO-UHFFFAOYSA-N
XLogP3.16
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.16
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

4-iodo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479936
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 51699136
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506848
4-chloro-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263371
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281327
N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide
CID 19479929
N-[3-(4-chloropyrazol-1-yl)propyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479985
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19507437

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide (CID 19479897) is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide is O=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1[nH]ncc1I.
What is the InChIKey of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide?
The InChIKey is AOPXIGUXKHROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClIN5O/c15-10-5-18-21(8-10)7-9-2-1-3-11(4-9)19-14(22)13-12(16)6-17-20-13/h1-6,8H,7H2,(H,17,20)(H,19,22).
What are the key properties of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide?
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide has a molecular weight of 427.63 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).