N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide

C17H17N5O3 — CID 119049731

IUPACN-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NC2(C#N)CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-2-13-15(22(24)25)14(21-20-13)16(23)19-17(10-18)8-7-11-5-3-4-6-12(11)9-17/h3-6H,2,7-9H2,1H3,(H,19,23)(H,20,21)
InChIKeyGFHNDEXEKAGRCZ-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.06
Rot. Bonds4

About N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide

N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 119049731) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID119049731
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NC2(C#N)CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-2-13-15(22(24)25)14(21-20-13)16(23)19-17(10-18)8-7-11-5-3-4-6-12(11)9-17/h3-6H,2,7-9H2,1H3,(H,19,23)(H,20,21)
InChIKeyGFHNDEXEKAGRCZ-UHFFFAOYSA-N
XLogP2.06
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-2-methylcyclopentene-1-carboxamide
CID 127896407
N-[(2S)-2-cyano-3,4-dihydro-1H-naphthalen-2-yl]-4-methylpentanamide
CID 124617078
N-[(2S)-2-cyano-3,4-dihydro-1H-naphthalen-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 124617084
N-[(2S)-2-cyano-3,4-dihydro-1H-naphthalen-2-yl]-4-(dimethylamino)pyridine-2-carboxamide
CID 99831684
5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 138993303
2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 10375184
5-ethyl-4-nitro-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-1H-pyrazole-3-carboxamide
CID 124624705
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
(2S)-N-[(2S)-2-cyano-3,4-dihydro-1H-naphthalen-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124617051
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392
(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
CID 99774409

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide (CID 119049731) is N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)NC2(C#N)CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is GFHNDEXEKAGRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-13-15(22(24)25)14(21-20-13)16(23)19-17(10-18)8-7-11-5-3-4-6-12(11)9-17/h3-6H,2,7-9H2,1H3,(H,19,23)(H,20,21).
What are the key properties of N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3,4-dihydro-1H-naphthalen-2-yl)-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 119049731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).