N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide

C15H19N5O3 — CID 95339482

IUPACN,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)[C@H](c2cccnc2)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O3/c1-9(2)13(11-6-5-7-16-8-11)19(4)15(21)12-14(20(22)23)10(3)17-18-12/h5-9,13H,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyPEFKVDTZXQERHT-ZDUSSCGKSA-N
MW317.35 g/mol
LogP2.49
Rot. Bonds5

About N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide

N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 95339482) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID95339482
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)[C@H](c2cccnc2)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O3/c1-9(2)13(11-6-5-7-16-8-11)19(4)15(21)12-14(20(22)23)10(3)17-18-12/h5-9,13H,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyPEFKVDTZXQERHT-ZDUSSCGKSA-N
XLogP2.49
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119359295
4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide
CID 86778968
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120580798
(1R,2R)-N,N,2,3-tetramethyl-1-pyridin-3-ylbutan-1-amine
CID 130465955
5-amino-N-methyl-1-propan-2-yl-N-[(1R)-1-pyridin-3-ylethyl]pyrazole-4-carboxamide
CID 154847565
5-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide
CID 60614236
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide
CID 97185237
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1R)-2-methyl-1-pyridin-3-ylpropyl]propanamide
CID 97185236
N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide
CID 70472746
3,5-dimethyl-N-(1-pyridin-3-ylethyl)-1H-pyrazole-4-sulfonamide
CID 43397195
5-chloro-N-methyl-N-(1-pyridin-3-ylethyl)furan-2-carboxamide
CID 86858321
N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95767892

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide (CID 95339482) is N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N(C)[C@H](c2cccnc2)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is PEFKVDTZXQERHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-9(2)13(11-6-5-7-16-8-11)19(4)15(21)12-14(20(22)23)10(3)17-18-12/h5-9,13H,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide?
N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95339482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).