4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol

C19H16ClN3O — CID 136931812

IUPAC4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccc(C2CC(c3ccc[nH]3)=NN2c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClN3O/c20-14-3-1-4-15(11-14)23-19(13-6-8-16(24)9-7-13)12-18(22-23)17-5-2-10-21-17/h1-11,19,21,24H,12H2
InChIKeyHLTRDUGAXNQVAG-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.73
Rot. Bonds3

About 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol

4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 136931812) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
PubChem CID136931812
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccc(C2CC(c3ccc[nH]3)=NN2c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClN3O/c20-14-3-1-4-15(11-14)23-19(13-6-8-16(24)9-7-13)12-18(22-23)17-5-2-10-21-17/h1-11,19,21,24H,12H2
InChIKeyHLTRDUGAXNQVAG-UHFFFAOYSA-N
XLogP4.73
TPSA51.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol (CID 136931812) is 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol is Oc1ccc(C2CC(c3ccc[nH]3)=NN2c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is HLTRDUGAXNQVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c20-14-3-1-4-15(11-14)23-19(13-6-8-16(24)9-7-13)12-18(22-23)17-5-2-10-21-17/h1-11,19,21,24H,12H2.
What are the key properties of 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol?
4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 337.81 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 136931812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).