N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide

C17H20N4O4 — CID 111459399

IUPACN-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(NCC1(O)CCCCC1)c1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H20N4O4/c22-16(18-12-17(23)9-4-1-5-10-17)13-8-11-20(19-13)14-6-2-3-7-15(14)21(24)25/h2-3,6-8,11,23H,1,4-5,9-10,12H2,(H,18,22)
InChIKeyBDAONGUDUKQESD-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.21
Rot. Bonds5

About N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide

N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 111459399) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID111459399
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(NCC1(O)CCCCC1)c1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H20N4O4/c22-16(18-12-17(23)9-4-1-5-10-17)13-8-11-20(19-13)14-6-2-3-7-15(14)21(24)25/h2-3,6-8,11,23H,1,4-5,9-10,12H2,(H,18,22)
InChIKeyBDAONGUDUKQESD-UHFFFAOYSA-N
XLogP2.21
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 64590411
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 110002007
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120688303
2-amino-N-[(1-hydroxycycloheptyl)methyl]-6-nitrobenzamide
CID 110014673
N-[(1-hydroxycyclobutyl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 111445526
N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
CID 111433180
N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 166393655
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-phenylpyrazole-3-carboxamide
CID 80712093
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120689207
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615576

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide (CID 111459399) is N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide is O=C(NCC1(O)CCCCC1)c1ccn(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is BDAONGUDUKQESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-16(18-12-17(23)9-4-1-5-10-17)13-8-11-20(19-13)14-6-2-3-7-15(14)21(24)25/h2-3,6-8,11,23H,1,4-5,9-10,12H2,(H,18,22).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide?
N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 111459399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).