3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide

C20H24N6O3 — CID 89462244

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCOCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-29-14-17(27)25-11-8-20(7-10-21,9-12-25)26-13-16(18(22)28)19(24-26)23-15-5-3-2-4-6-15/h2-6,13H,7-9,11-12,14H2,1H3,(H2,22,28)(H,23,24)
InChIKeyJPKPCRNPOCBTKL-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.60
Rot. Bonds7

About 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462244) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462244
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCOCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-29-14-17(27)25-11-8-20(7-10-21,9-12-25)26-13-16(18(22)28)19(24-26)23-15-5-3-2-4-6-15/h2-6,13H,7-9,11-12,14H2,1H3,(H2,22,28)(H,23,24)
InChIKeyJPKPCRNPOCBTKL-UHFFFAOYSA-N
XLogP1.60
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462533
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-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
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 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462244) is 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide is COCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is JPKPCRNPOCBTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-29-14-17(27)25-11-8-20(7-10-21,9-12-25)26-13-16(18(22)28)19(24-26)23-15-5-3-2-4-6-15/h2-6,13H,7-9,11-12,14H2,1H3,(H2,22,28)(H,23,24).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).