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

C18H20N6O3 — CID 19565843

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C18H20N6O3/c1-13-16(14(2)23(20-13)15-6-4-3-5-7-15)12-19-18(25)9-11-22-10-8-17(21-22)24(26)27/h3-8,10H,9,11-12H2,1-2H3,(H,19,25)
InChIKeyULVCUMRCMVVRPF-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.30
Rot. Bonds7

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

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565843) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565843
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C18H20N6O3/c1-13-16(14(2)23(20-13)15-6-4-3-5-7-15)12-19-18(25)9-11-22-10-8-17(21-22)24(26)27/h3-8,10H,9,11-12H2,1-2H3,(H,19,25)
InChIKeyULVCUMRCMVVRPF-UHFFFAOYSA-N
XLogP2.30
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.30
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenoxybutanamide
CID 46653199
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 134013897
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 48506880
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566139
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-fluorophenoxy)propanamide
CID 134013923
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide (CID 19565843) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is ULVCUMRCMVVRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-13-16(14(2)23(20-13)15-6-4-3-5-7-15)12-19-18(25)9-11-22-10-8-17(21-22)24(26)27/h3-8,10H,9,11-12H2,1-2H3,(H,19,25).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 368.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).