1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea

C21H17ClN4S — CID 17300277

IUPAC1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESS=C(Nc1cccc(Cl)c1)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C21H17ClN4S/c22-17-8-4-9-18(11-17)24-21(27)25-19-12-23-26(14-19)13-16-7-3-6-15-5-1-2-10-20(15)16/h1-12,14H,13H2,(H2,24,25,27)
InChIKeyMYIRDDPAOXWRIE-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.55
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea

1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (PubChem CID 17300277) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
PubChem CID17300277
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESS=C(Nc1cccc(Cl)c1)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C21H17ClN4S/c22-17-8-4-9-18(11-17)24-21(27)25-19-12-23-26(14-19)13-16-7-3-6-15-5-1-2-10-20(15)16/h1-12,14H,13H2,(H2,24,25,27)
InChIKeyMYIRDDPAOXWRIE-UHFFFAOYSA-N
XLogP5.55
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343204
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17375236
1-(4-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]urea
CID 19447846
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
4-chloro-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
CID 19399595
1-[3-(dimethylamino)propyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343176
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (CID 17300277) is 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is S=C(Nc1cccc(Cl)c1)Nc1cnn(Cc2cccc3ccccc23)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The InChIKey is MYIRDDPAOXWRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4S/c22-17-8-4-9-18(11-17)24-21(27)25-19-12-23-26(14-19)13-16-7-3-6-15-5-1-2-10-20(15)16/h1-12,14H,13H2,(H2,24,25,27).
What are the key properties of 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea has a molecular weight of 392.92 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 17300277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).