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

C15H21ClN6O3 — CID 19464691

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)N(C)Cc1c(Cl)cnn1CC)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H21ClN6O3/c1-5-12(21-10(3)7-14(18-21)22(24)25)15(23)19(4)9-13-11(16)8-17-20(13)6-2/h7-8,12H,5-6,9H2,1-4H3
InChIKeyMOCFMHCJUKIKIZ-UHFFFAOYSA-N
MW368.83 g/mol
LogP2.58
Rot. Bonds7

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

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19464691) has the molecular formula C15H21ClN6O3 and a molecular weight of 368.83 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19464691
Molecular FormulaC15H21ClN6O3
Molecular Weight368.83 g/mol
Exact Mass368.14
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)N(C)Cc1c(Cl)cnn1CC)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H21ClN6O3/c1-5-12(21-10(3)7-14(18-21)22(24)25)15(23)19(4)9-13-11(16)8-17-20(13)6-2/h7-8,12H,5-6,9H2,1-4H3
InChIKeyMOCFMHCJUKIKIZ-UHFFFAOYSA-N
XLogP2.58
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 52.58
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-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19460439
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
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]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19464710
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19536072
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19393170
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19464691) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)N(C)Cc1c(Cl)cnn1CC)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is MOCFMHCJUKIKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6O3/c1-5-12(21-10(3)7-14(18-21)22(24)25)15(23)19(4)9-13-11(16)8-17-20(13)6-2/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 368.83 g/mol, XLogP of 2.58, 7 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]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19464691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).