N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide

C12H13N5O2 — CID 103121322

IUPACN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(/C(N)=N/O)cc2)n1
InChIInChI=1S/C12H13N5O2/c1-17-7-6-10(15-17)12(18)14-9-4-2-8(3-5-9)11(13)16-19/h2-7,19H,1H3,(H2,13,16)(H,14,18)
InChIKeyMGBYRDKAMRQJKH-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.77
Rot. Bonds3

About N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103121322) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID103121322
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(/C(N)=N/O)cc2)n1
InChIInChI=1S/C12H13N5O2/c1-17-7-6-10(15-17)12(18)14-9-4-2-8(3-5-9)11(13)16-19/h2-7,19H,1H3,(H2,13,16)(H,14,18)
InChIKeyMGBYRDKAMRQJKH-UHFFFAOYSA-N
XLogP0.77
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3-carboxamide
CID 169248379
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide
CID 55182109
N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 573313
1-methyl-N-[4-[(2-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19475727
N-(4-carbamoylphenyl)-1-ethylpyrazole-3-carboxamide
CID 6469151
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
5-(N'-hydroxycarbamimidoyl)-N-phenylpyridine-2-carboxamide
CID 77005403
N-(3-amino-4-ethylphenyl)-1-methylpyrazole-3-carboxamide
CID 103116113
N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 113230498
1-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 136522811
N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440296
N-(4-chloro-3-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 103119634

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide (CID 103121322) is N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(/C(N)=N/O)cc2)n1.
What is the InChIKey of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is MGBYRDKAMRQJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-17-7-6-10(15-17)12(18)14-9-4-2-8(3-5-9)11(13)16-19/h2-7,19H,1H3,(H2,13,16)(H,14,18).
What are the key properties of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 259.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103121322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).