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

C14H19ClN6O3 — CID 19296758

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Cl)c1CNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H19ClN6O3/c1-4-19-12(11(15)7-17-19)8-16-13(22)5-6-20-10(3)14(21(23)24)9(2)18-20/h7H,4-6,8H2,1-3H3,(H,16,22)
InChIKeyRDYMDKZMCDHBKJ-UHFFFAOYSA-N
MW354.80 g/mol
LogP1.98
Rot. Bonds7

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

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19296758) has the molecular formula C14H19ClN6O3 and a molecular weight of 354.80 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19296758
Molecular FormulaC14H19ClN6O3
Molecular Weight354.80 g/mol
Exact Mass354.12
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Cl)c1CNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H19ClN6O3/c1-4-19-12(11(15)7-17-19)8-16-13(22)5-6-20-10(3)14(21(23)24)9(2)18-20/h7H,4-6,8H2,1-3H3,(H,16,22)
InChIKeyRDYMDKZMCDHBKJ-UHFFFAOYSA-N
XLogP1.98
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 51.98
H-Bond Donors ≤ 51
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-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557935
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]propanamide
CID 19296799
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19296913
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19296758) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is CCn1ncc(Cl)c1CNC(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is RDYMDKZMCDHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O3/c1-4-19-12(11(15)7-17-19)8-16-13(22)5-6-20-10(3)14(21(23)24)9(2)18-20/h7H,4-6,8H2,1-3H3,(H,16,22).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 354.80 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19296758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).