1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide

C22H18ClN3O3 — CID 22227877

IUPAC1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide
SMILESN#Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)c2)ccc1OC1CCOC1
InChIInChI=1S/C22H18ClN3O3/c23-17-1-4-19(5-2-17)26-9-7-15(13-26)22(27)25-18-3-6-21(16(11-18)12-24)29-20-8-10-28-14-20/h1-7,9,11,13,20H,8,10,14H2,(H,25,27)
InChIKeyCVGAGTZDYGNXCW-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.42
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide

1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide (PubChem CID 22227877) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide
PubChem CID22227877
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide
SMILESN#Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)c2)ccc1OC1CCOC1
InChIInChI=1S/C22H18ClN3O3/c23-17-1-4-19(5-2-17)26-9-7-15(13-26)22(27)25-18-3-6-21(16(11-18)12-24)29-20-8-10-28-14-20/h1-7,9,11,13,20H,8,10,14H2,(H,25,27)
InChIKeyCVGAGTZDYGNXCW-UHFFFAOYSA-N
XLogP4.42
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide (CID 22227877) is 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide is N#Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)c2)ccc1OC1CCOC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is CVGAGTZDYGNXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c23-17-1-4-19(5-2-17)26-9-7-15(13-26)22(27)25-18-3-6-21(16(11-18)12-24)29-20-8-10-28-14-20/h1-7,9,11,13,20H,8,10,14H2,(H,25,27).
What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide?
1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-cyano-4-(oxolan-3-yloxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 22227877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).