[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

C24H23ClN6O — CID 50819056

IUPAC[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nnn(Cc2cccc(Cl)c2)c1-n1cccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H23ClN6O/c25-20-8-6-7-19(17-20)18-31-23(29-11-4-5-12-29)22(26-27-31)24(32)30-15-13-28(14-16-30)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2
InChIKeyCRBUAMZRWZIKCY-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.73
Rot. Bonds5

About [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 50819056) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID50819056
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nnn(Cc2cccc(Cl)c2)c1-n1cccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H23ClN6O/c25-20-8-6-7-19(17-20)18-31-23(29-11-4-5-12-29)22(26-27-31)24(32)30-15-13-28(14-16-30)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2
InChIKeyCRBUAMZRWZIKCY-UHFFFAOYSA-N
XLogP3.73
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 50819056) is [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nnn(Cc2cccc(Cl)c2)c1-n1cccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is CRBUAMZRWZIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-20-8-6-7-19(17-20)18-31-23(29-11-4-5-12-29)22(26-27-31)24(32)30-15-13-28(14-16-30)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 446.94 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 50819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).