4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide

C16H17ClN4O4 — CID 90622132

IUPAC4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN4O4/c17-14-2-1-12(7-15(14)21(23)24)16(22)19-13-8-18-20(10-13)9-11-3-5-25-6-4-11/h1-2,7-8,10-11H,3-6,9H2,(H,19,22)
InChIKeyLQDCEDLZHKHQAF-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide

4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 90622132) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID90622132
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN4O4/c17-14-2-1-12(7-15(14)21(23)24)16(22)19-13-8-18-20(10-13)9-11-3-5-25-6-4-11/h1-2,7-8,10-11H,3-6,9H2,(H,19,22)
InChIKeyLQDCEDLZHKHQAF-UHFFFAOYSA-N
XLogP3.12
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}

Analyze 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622120
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 95749448
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-bromo-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 95749420
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide (CID 90622132) is 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is LQDCEDLZHKHQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c17-14-2-1-12(7-15(14)21(23)24)16(22)19-13-8-18-20(10-13)9-11-3-5-25-6-4-11/h1-2,7-8,10-11H,3-6,9H2,(H,19,22).
What are the key properties of 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 364.79 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 90622132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).