4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C21H17N7O2 — CID 17495664

IUPAC4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C21H17N7O2/c1-13-18(17(12-22)21(30-13)27-9-2-3-10-27)20(29)23-15-6-4-5-14(11-15)19-24-25-26-28(19)16-7-8-16/h2-6,9-11,16H,7-8H2,1H3,(H,23,29)
InChIKeyKCUNJBQBKSJEEF-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.49
Rot. Bonds5

About 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 17495664) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID17495664
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C21H17N7O2/c1-13-18(17(12-22)21(30-13)27-9-2-3-10-27)20(29)23-15-6-4-5-14(11-15)19-24-25-26-28(19)16-7-8-16/h2-6,9-11,16H,7-8H2,1H3,(H,23,29)
InChIKeyKCUNJBQBKSJEEF-UHFFFAOYSA-N
XLogP3.49
TPSA114.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 17495664) is 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is KCUNJBQBKSJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-13-18(17(12-22)21(30-13)27-9-2-3-10-27)20(29)23-15-6-4-5-14(11-15)19-24-25-26-28(19)16-7-8-16/h2-6,9-11,16H,7-8H2,1H3,(H,23,29).
What are the key properties of 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 17495664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).