N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

C12H15ClN6O3 — CID 19296655

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2c(Cl)cnn2CC)n1
InChIInChI=1S/C12H15ClN6O3/c1-3-17-7-10(19(21)22)11(16-17)12(20)14-6-9-8(13)5-15-18(9)4-2/h5,7H,3-4,6H2,1-2H3,(H,14,20)
InChIKeyHFMBBJQNBWXHSA-UHFFFAOYSA-N
MW326.74 g/mol
LogP1.61
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19296655) has the molecular formula C12H15ClN6O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19296655
Molecular FormulaC12H15ClN6O3
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2c(Cl)cnn2CC)n1
InChIInChI=1S/C12H15ClN6O3/c1-3-17-7-10(19(21)22)11(16-17)12(20)14-6-9-8(13)5-15-18(9)4-2/h5,7H,3-4,6H2,1-2H3,(H,14,20)
InChIKeyHFMBBJQNBWXHSA-UHFFFAOYSA-N
XLogP1.61
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 51.61
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-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278061
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19296913
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19296706
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19328845
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19296758
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19331347
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19296655) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NCc2c(Cl)cnn2CC)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is HFMBBJQNBWXHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O3/c1-3-17-7-10(19(21)22)11(16-17)12(20)14-6-9-8(13)5-15-18(9)4-2/h5,7H,3-4,6H2,1-2H3,(H,14,20).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 326.74 g/mol, XLogP of 1.61, 6 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]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).