1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea

C19H17ClN4OS — CID 2046509

IUPAC1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
SMILESCc1cccc(-n2nc3c(c2NC(=O)Nc2cccc(Cl)c2)CSC3)c1
InChIInChI=1S/C19H17ClN4OS/c1-12-4-2-7-15(8-12)24-18(16-10-26-11-17(16)23-24)22-19(25)21-14-6-3-5-13(20)9-14/h2-9H,10-11H2,1H3,(H2,21,22,25)
InChIKeyUOFHJPYBNNVXKU-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.22
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea

1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea (PubChem CID 2046509) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
PubChem CID2046509
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
SMILESCc1cccc(-n2nc3c(c2NC(=O)Nc2cccc(Cl)c2)CSC3)c1
InChIInChI=1S/C19H17ClN4OS/c1-12-4-2-7-15(8-12)24-18(16-10-26-11-17(16)23-24)22-19(25)21-14-6-3-5-13(20)9-14/h2-9H,10-11H2,1H3,(H2,21,22,25)
InChIKeyUOFHJPYBNNVXKU-UHFFFAOYSA-N
XLogP5.22
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea (CID 2046509) is 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea is Cc1cccc(-n2nc3c(c2NC(=O)Nc2cccc(Cl)c2)CSC3)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?
The InChIKey is UOFHJPYBNNVXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-12-4-2-7-15(8-12)24-18(16-10-26-11-17(16)23-24)22-19(25)21-14-6-3-5-13(20)9-14/h2-9H,10-11H2,1H3,(H2,21,22,25).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?
1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea has a molecular weight of 384.89 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea is sourced from PubChem (CID 2046509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).