3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide

C22H23N7O3 — CID 89462533

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1cc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)no1
InChIInChI=1S/C22H23N7O3/c1-15-13-18(27-32-15)21(31)28-11-8-22(7-10-23,9-12-28)29-14-17(19(24)30)20(26-29)25-16-5-3-2-4-6-16/h2-6,13-14H,7-9,11-12H2,1H3,(H2,24,30)(H,25,26)
InChIKeyXWMOTELYLVBMCR-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.57
Rot. Bonds6

About 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462533) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462533
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1cc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)no1
InChIInChI=1S/C22H23N7O3/c1-15-13-18(27-32-15)21(31)28-11-8-22(7-10-23,9-12-28)29-14-17(19(24)30)20(26-29)25-16-5-3-2-4-6-16/h2-6,13-14H,7-9,11-12H2,1H3,(H2,24,30)(H,25,26)
InChIKeyXWMOTELYLVBMCR-UHFFFAOYSA-N
XLogP2.57
TPSA143.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 134407769
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473488
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473593
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
CID 89473704
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 89473567

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462533) is 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide is Cc1cc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)no1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is XWMOTELYLVBMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-15-13-18(27-32-15)21(31)28-11-8-22(7-10-23,9-12-28)29-14-17(19(24)30)20(26-29)25-16-5-3-2-4-6-16/h2-6,13-14H,7-9,11-12H2,1H3,(H2,24,30)(H,25,26).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).