N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide

C13H17ClN6O3 — CID 19507703

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1c([N+](=O)[O-])cnn1CC
InChIInChI=1S/C13H17ClN6O3/c1-4-18-11(9(14)6-15-18)8-17(3)13(21)12-10(20(22)23)7-16-19(12)5-2/h6-7H,4-5,8H2,1-3H3
InChIKeyCPGWBWKFZOHNMH-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.95
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19507703) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19507703
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1c([N+](=O)[O-])cnn1CC
InChIInChI=1S/C13H17ClN6O3/c1-4-18-11(9(14)6-15-18)8-17(3)13(21)12-10(20(22)23)7-16-19(12)5-2/h6-7H,4-5,8H2,1-3H3
InChIKeyCPGWBWKFZOHNMH-UHFFFAOYSA-N
XLogP1.95
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278061
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19464710
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19460813
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19464691
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
4-chloro-1-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-5-carboxamide
CID 19507734
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458650

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide (CID 19507703) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide is CCn1ncc(Cl)c1CN(C)C(=O)c1c([N+](=O)[O-])cnn1CC.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is CPGWBWKFZOHNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O3/c1-4-18-11(9(14)6-15-18)8-17(3)13(21)12-10(20(22)23)7-16-19(12)5-2/h6-7H,4-5,8H2,1-3H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 340.77 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19507703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).