4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide

C16H18N6O2 — CID 91795218

IUPAC4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)c1
InChIInChI=1S/C16H18N6O2/c17-6-9-3-13(18-7-9)16(24)19-11-4-10(5-11)15-21-20-14(8-23)22(15)12-1-2-12/h3,7,10-12,18,23H,1-2,4-5,8H2,(H,19,24)
InChIKeyIMDLBGCSXKPOKH-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.98
Rot. Bonds5

About 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide (PubChem CID 91795218) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide
PubChem CID91795218
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)c1
InChIInChI=1S/C16H18N6O2/c17-6-9-3-13(18-7-9)16(24)19-11-4-10(5-11)15-21-20-14(8-23)22(15)12-1-2-12/h3,7,10-12,18,23H,1-2,4-5,8H2,(H,19,24)
InChIKeyIMDLBGCSXKPOKH-UHFFFAOYSA-N
XLogP0.98
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide (CID 91795218) is 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)c1.
What is the InChIKey of 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IMDLBGCSXKPOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c17-6-9-3-13(18-7-9)16(24)19-11-4-10(5-11)15-21-20-14(8-23)22(15)12-1-2-12/h3,7,10-12,18,23H,1-2,4-5,8H2,(H,19,24).
What are the key properties of 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91795218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).