N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H22N4O3 — CID 55699526

IUPACN-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H22N4O3/c25-19(22-20-8-13-5-14(9-20)7-15(6-13)10-20)16-11-21-23(12-16)17-1-3-18(4-2-17)24(26)27/h1-4,11-15H,5-10H2,(H,22,25)
InChIKeyBFFQRYVOONUGFL-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.48
Rot. Bonds4

About N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55699526) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55699526
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H22N4O3/c25-19(22-20-8-13-5-14(9-20)7-15(6-13)10-20)16-11-21-23(12-16)17-1-3-18(4-2-17)24(26)27/h1-4,11-15H,5-10H2,(H,22,25)
InChIKeyBFFQRYVOONUGFL-UHFFFAOYSA-N
XLogP3.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.48
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

N-(1-adamantyl)-1-phenylpyrazole-4-carboxamide
CID 27650301
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N-(3-methylpiperidin-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 120556062
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-(5-morpholin-4-yl-2-pyridinyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47034576
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86998016
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 52502885
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47045238
N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 3410075

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55699526) is N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is BFFQRYVOONUGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-19(22-20-8-13-5-14(9-20)7-15(6-13)10-20)16-11-21-23(12-16)17-1-3-18(4-2-17)24(26)27/h1-4,11-15H,5-10H2,(H,22,25).
What are the key properties of N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55699526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).