N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide

C16H15ClN6O4 — CID 19263192

IUPACN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C16H15ClN6O4/c1-2-21-9-14(23(25)26)15(20-21)16(24)19-12-7-18-22(8-12)10-27-13-5-3-4-11(17)6-13/h3-9H,2,10H2,1H3,(H,19,24)
InChIKeyDASHXWJJJJUHAZ-UHFFFAOYSA-N
MW390.79 g/mol
LogP2.95
Rot. Bonds7

About N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19263192) has the molecular formula C16H15ClN6O4 and a molecular weight of 390.79 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19263192
Molecular FormulaC16H15ClN6O4
Molecular Weight390.79 g/mol
Exact Mass390.08
IUPAC NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C16H15ClN6O4/c1-2-21-9-14(23(25)26)15(20-21)16(24)19-12-7-18-22(8-12)10-27-13-5-3-4-11(17)6-13/h3-9H,2,10H2,1H3,(H,19,24)
InChIKeyDASHXWJJJJUHAZ-UHFFFAOYSA-N
XLogP2.95
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide 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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539977
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558234
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262105
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19408530
methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19400609
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275470
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19580041

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19263192) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1.
What is the InChIKey of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is DASHXWJJJJUHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O4/c1-2-21-9-14(23(25)26)15(20-21)16(24)19-12-7-18-22(8-12)10-27-13-5-3-4-11(17)6-13/h3-9H,2,10H2,1H3,(H,19,24).
What are the key properties of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 390.79 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19263192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).