N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide

C14H19ClN6O3 — CID 19536077

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)C(C)n2ncc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H19ClN6O3/c1-5-19-7-11(15)12(17-19)8-18(4)14(22)10(3)20-9(2)13(6-16-20)21(23)24/h6-7,10H,5,8H2,1-4H3
InChIKeyPHSGOZXFTDYDCT-UHFFFAOYSA-N
MW354.80 g/mol
LogP2.19
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19536077) has the molecular formula C14H19ClN6O3 and a molecular weight of 354.80 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19536077
Molecular FormulaC14H19ClN6O3
Molecular Weight354.80 g/mol
Exact Mass354.12
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)C(C)n2ncc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H19ClN6O3/c1-5-19-7-11(15)12(17-19)8-18(4)14(22)10(3)20-9(2)13(6-16-20)21(23)24/h6-7,10H,5,8H2,1-4H3
InChIKeyPHSGOZXFTDYDCT-UHFFFAOYSA-N
XLogP2.19
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.19
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-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19535955
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methylpropanamide
CID 19536059
N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19536080
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(3-methylpyrazol-1-yl)propanamide
CID 19536035
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19536072
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19296913
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19331347
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19536054
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 19477826
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19558433
N-[(1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539198
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19536077) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide is CCn1cc(Cl)c(CN(C)C(=O)C(C)n2ncc([N+](=O)[O-])c2C)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is PHSGOZXFTDYDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O3/c1-5-19-7-11(15)12(17-19)8-18(4)14(22)10(3)20-9(2)13(6-16-20)21(23)24/h6-7,10H,5,8H2,1-4H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 354.80 g/mol, XLogP of 2.19, 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-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19536077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).