N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

C18H23N5O4 — CID 19442690

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NC(C)C2CC3CCC2C3)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C18H23N5O4/c1-10(14-8-12-3-4-13(14)7-12)19-18(24)17-15(11(2)27-21-17)9-22-6-5-16(20-22)23(25)26/h5-6,10,12-14H,3-4,7-9H2,1-2H3,(H,19,24)
InChIKeyUQUCRDUIECSUPX-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.69
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442690) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442690
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NC(C)C2CC3CCC2C3)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C18H23N5O4/c1-10(14-8-12-3-4-13(14)7-12)19-18(24)17-15(11(2)27-21-17)9-22-6-5-16(20-22)23(25)26/h5-6,10,12-14H,3-4,7-9H2,1-2H3,(H,19,24)
InChIKeyUQUCRDUIECSUPX-UHFFFAOYSA-N
XLogP2.69
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.69
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-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19442677
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19442691
N-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442643
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 6942655
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568243
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
CID 19516242
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 98217035
N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 2404747

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442690) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)NC(C)C2CC3CCC2C3)c1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is UQUCRDUIECSUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-10(14-8-12-3-4-13(14)7-12)19-18(24)17-15(11(2)27-21-17)9-22-6-5-16(20-22)23(25)26/h5-6,10,12-14H,3-4,7-9H2,1-2H3,(H,19,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).