N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C11H13ClN6O3 — CID 19322734

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)NCc2c(Cl)cnn2C)nn1C
InChIInChI=1S/C11H13ClN6O3/c1-6-10(18(20)21)9(15-16(6)2)11(19)13-5-8-7(12)4-14-17(8)3/h4H,5H2,1-3H3,(H,13,19)
InChIKeyLBUMWSAHYJDMBC-UHFFFAOYSA-N
MW312.72 g/mol
LogP0.95
Rot. Bonds4

About N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19322734) has the molecular formula C11H13ClN6O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19322734
Molecular FormulaC11H13ClN6O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)NCc2c(Cl)cnn2C)nn1C
InChIInChI=1S/C11H13ClN6O3/c1-6-10(18(20)21)9(15-16(6)2)11(19)13-5-8-7(12)4-14-17(8)3/h4H,5H2,1-3H3,(H,13,19)
InChIKeyLBUMWSAHYJDMBC-UHFFFAOYSA-N
XLogP0.95
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 50.95
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

1,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19266472
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19292744
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266452
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
2,3-dichloro-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]benzamide
CID 19322901
N-[3-(dimethylamino)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266489
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19296758
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266535
4-chloro-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278145
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]furan-2-carboxamide
CID 19322761
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19296655

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19322734) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)NCc2c(Cl)cnn2C)nn1C.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is LBUMWSAHYJDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O3/c1-6-10(18(20)21)9(15-16(6)2)11(19)13-5-8-7(12)4-14-17(8)3/h4H,5H2,1-3H3,(H,13,19).
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 312.72 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19322734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).