N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide

C14H11ClIN5O — CID 19479929

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1[nH]ncc1I
InChIInChI=1S/C14H11ClIN5O/c15-10-8-21(7-9-4-2-1-3-5-9)20-13(10)18-14(22)12-11(16)6-17-19-12/h1-6,8H,7H2,(H,17,19)(H,18,20,22)
InChIKeyHMKLCZAPNHWZMZ-UHFFFAOYSA-N
MW427.63 g/mol
LogP3.16
Rot. Bonds4

About N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide (PubChem CID 19479929) has the molecular formula C14H11ClIN5O and a molecular weight of 427.63 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide
PubChem CID19479929
Molecular FormulaC14H11ClIN5O
Molecular Weight427.63 g/mol
Exact Mass426.97
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1[nH]ncc1I
InChIInChI=1S/C14H11ClIN5O/c15-10-8-21(7-9-4-2-1-3-5-9)20-13(10)18-14(22)12-11(16)6-17-19-12/h1-6,8H,7H2,(H,17,19)(H,18,20,22)
InChIKeyHMKLCZAPNHWZMZ-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

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19409059
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479897
N-(1-benzyl-4-chloropyrazol-3-yl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263402
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474346
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19407354
N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19400722
N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271177
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479975

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide (CID 19479929) is N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1[nH]ncc1I.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide?
The InChIKey is HMKLCZAPNHWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClIN5O/c15-10-8-21(7-9-4-2-1-3-5-9)20-13(10)18-14(22)12-11(16)6-17-19-12/h1-6,8H,7H2,(H,17,19)(H,18,20,22).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-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-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).