1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

C16H22N6O2 — CID 118792324

IUPAC1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)c1C
InChIInChI=1S/C16H22N6O2/c1-8-12(9(2)18-13(8)10(3)23)15(24)22-6-4-11(5-7-22)14-19-16(17)21-20-14/h11,18H,4-7H2,1-3H3,(H3,17,19,20,21)
InChIKeyGWPMUFBDNYMMCE-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.55
Rot. Bonds3

About 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone (PubChem CID 118792324) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
PubChem CID118792324
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)c1C
InChIInChI=1S/C16H22N6O2/c1-8-12(9(2)18-13(8)10(3)23)15(24)22-6-4-11(5-7-22)14-19-16(17)21-20-14/h11,18H,4-7H2,1-3H3,(H3,17,19,20,21)
InChIKeyGWPMUFBDNYMMCE-UHFFFAOYSA-N
XLogP1.55
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 118780734
N-[1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080411
1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 138810698
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 154822017
7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50954928
ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50971103
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135095249
[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 124751513
1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
CID 50978683
ethyl 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56742395

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone (CID 118792324) is 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2CCC(c3nc(N)n[nH]3)CC2)c1C.
What is the InChIKey of 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
The InChIKey is GWPMUFBDNYMMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-8-12(9(2)18-13(8)10(3)23)15(24)22-6-4-11(5-7-22)14-19-16(17)21-20-14/h11,18H,4-7H2,1-3H3,(H3,17,19,20,21).
What are the key properties of 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone?
1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone has a molecular weight of 330.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 118792324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).