4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide

C13H15ClN4O — CID 76984837

IUPAC4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide
SMILESCC(C)c1ccn(-c2cc(Cl)ccc2C(N)=NO)n1
InChIInChI=1S/C13H15ClN4O/c1-8(2)11-5-6-18(16-11)12-7-9(14)3-4-10(12)13(15)17-19/h3-8,19H,1-2H3,(H2,15,17)
InChIKeyLXDAFPYRZNUOOW-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.74
Rot. Bonds3

About 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide

4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide (PubChem CID 76984837) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide
PubChem CID76984837
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide
SMILESCC(C)c1ccn(-c2cc(Cl)ccc2C(N)=NO)n1
InChIInChI=1S/C13H15ClN4O/c1-8(2)11-5-6-18(16-11)12-7-9(14)3-4-10(12)13(15)17-19/h3-8,19H,1-2H3,(H2,15,17)
InChIKeyLXDAFPYRZNUOOW-UHFFFAOYSA-N
XLogP2.74
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5344074
1-(4-chlorobenzyl)-3-cyclopropyl-1H-pyrazole
CID 3797105
4-(Azidomethyl)-3-(4-chlorophenyl)-1-phenylpyrazole
CID 12142283
2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine
CID 122194154
2-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine
CID 122194155
3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole
CID 620342
4-Amino-7-chloro-1-phenyl-5-pyrazol-1-ylhydroquinazolin-2-one
CID 153608370
(4-chlorophenyl)(1-methyl-1H-pyrazol-3-yl)methanamine
CID 65200505
1-(2-(chloromethyl)phenyl)-3-methyl-1H-pyrazole hydrochloride
CID 137964404
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N'-hydroxypyrazole-5-carboximidamide
CID 136203005
6-Chloro-2-ethylindazole
CID 10856090
6-chloro-2-methyl-2H-indazole
CID 10899063

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide (CID 76984837) is 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide is CC(C)c1ccn(-c2cc(Cl)ccc2C(N)=NO)n1.
What is the InChIKey of 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide?
The InChIKey is LXDAFPYRZNUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8(2)11-5-6-18(16-11)12-7-9(14)3-4-10(12)13(15)17-19/h3-8,19H,1-2H3,(H2,15,17).
What are the key properties of 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide?
4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide has a molecular weight of 278.74 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 76984837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).