5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C21H24N6O4 — CID 19442712

IUPAC5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C21H24N6O4/c1-15-18(14-26-12-9-19(23-26)27(29)30)20(24-31-15)21(28)22-17-7-5-16(6-8-17)13-25-10-3-2-4-11-25/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,22,28)
InChIKeyMPPWKGYKIMSOIP-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.37
Rot. Bonds7

About 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442712) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID19442712
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C21H24N6O4/c1-15-18(14-26-12-9-19(23-26)27(29)30)20(24-31-15)21(28)22-17-7-5-16(6-8-17)13-25-10-3-2-4-11-25/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,22,28)
InChIKeyMPPWKGYKIMSOIP-UHFFFAOYSA-N
XLogP3.37
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
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
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
5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442653
N-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
4-[(2-chlorophenoxy)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443427
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442745
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442690
(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442643
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442422

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 19442712) is 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is MPPWKGYKIMSOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-15-18(14-26-12-9-19(23-26)27(29)30)20(24-31-15)21(28)22-17-7-5-16(6-8-17)13-25-10-3-2-4-11-25/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,22,28).
What are the key properties of 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).