5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

C20H16ClN3S — CID 71524869

IUPAC5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1cccc2ccccc12
InChIInChI=1S/C20H16ClN3S/c21-15-10-8-14(9-11-15)18-12-19(24(23-18)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25)
InChIKeyMXWHQDKBDRIKNI-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.89
Rot. Bonds2

About 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 71524869) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID71524869
Molecular FormulaC20H16ClN3S
Molecular Weight365.89 g/mol
Exact Mass365.08
IUPAC Name5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1cccc2ccccc12
InChIInChI=1S/C20H16ClN3S/c21-15-10-8-14(9-11-15)18-12-19(24(23-18)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25)
InChIKeyMXWHQDKBDRIKNI-UHFFFAOYSA-N
XLogP4.89
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide (CID 71524869) is 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1cccc2ccccc12.
What is the InChIKey of 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MXWHQDKBDRIKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c21-15-10-8-14(9-11-15)18-12-19(24(23-18)20(22)25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,22,25).
What are the key properties of 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 365.89 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 71524869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).