1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide

C17H18N6O2 — CID 86729413

IUPAC1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
SMILESCC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C17H18N6O2/c1-12(24)22-10-17(11-22,7-8-18)23-9-14(15(19)25)16(21-23)20-13-5-3-2-4-6-13/h2-6,9H,7,10-11H2,1H3,(H2,19,25)(H,20,21)
InChIKeyDRYLXCOOBMHARH-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.20
Rot. Bonds5

About 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide

1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide (PubChem CID 86729413) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
PubChem CID86729413
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
SMILESCC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C17H18N6O2/c1-12(24)22-10-17(11-22,7-8-18)23-9-14(15(19)25)16(21-23)20-13-5-3-2-4-6-13/h2-6,9H,7,10-11H2,1H3,(H2,19,25)(H,20,21)
InChIKeyDRYLXCOOBMHARH-UHFFFAOYSA-N
XLogP1.20
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 89473646
3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 89473567
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629
2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473593
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 123625273
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473449
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
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
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
The IUPAC name of 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide (CID 86729413) is 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
The canonical SMILES for 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide is CC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1.
What is the InChIKey of 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
The InChIKey is DRYLXCOOBMHARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12(24)22-10-17(11-22,7-8-18)23-9-14(15(19)25)16(21-23)20-13-5-3-2-4-6-13/h2-6,9H,7,10-11H2,1H3,(H2,19,25)(H,20,21).
What are the key properties of 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide is sourced from PubChem (CID 86729413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).