2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide

C12H12ClN5O2 — CID 136776120

IUPAC2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2[nH]ncc2/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C12H12ClN5O2/c1-6-2-3-7(9(13)4-6)12(19)16-11-8(5-15-17-11)10(14)18-20/h2-5,20H,1H3,(H2,14,18)(H2,15,16,17,19)
InChIKeyOCKWDKHOFQYPPF-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.72
Rot. Bonds3

About 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide

2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide (PubChem CID 136776120) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
PubChem CID136776120
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2[nH]ncc2/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C12H12ClN5O2/c1-6-2-3-7(9(13)4-6)12(19)16-11-8(5-15-17-11)10(14)18-20/h2-5,20H,1H3,(H2,14,18)(H2,15,16,17,19)
InChIKeyOCKWDKHOFQYPPF-UHFFFAOYSA-N
XLogP1.72
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.72
H-Bond Donors ≤ 54
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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide
CID 106861315
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 136905920
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-2-methylpyridine-4-carboxamide
CID 136771415
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 107800573
2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide
CID 137005417
N-(5-bromo-3-methyl-2-pyridinyl)-2-chloro-4-methylbenzamide
CID 106509648
N-(5-amino-2-methylphenyl)-2-chloro-4-methylbenzamide
CID 106860345
N-(5-amino-2,4-dimethylphenyl)-2-chloro-4-methylbenzamide
CID 106860442
2,4-dichloro-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 79503936
4-amino-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 28967456
N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 136768455
3-chloro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]pyridine-4-carboxamide
CID 77135119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide (CID 136776120) is 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2[nH]ncc2/C(N)=N/O)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide?
The InChIKey is OCKWDKHOFQYPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c1-6-2-3-7(9(13)4-6)12(19)16-11-8(5-15-17-11)10(14)18-20/h2-5,20H,1H3,(H2,14,18)(H2,15,16,17,19).
What are the key properties of 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide?
2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide has a molecular weight of 293.71 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 136776120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).