1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19405540) has the molecular formula C22H19ClF2N6S and a molecular weight of 472.95 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name	1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID	19405540
Molecular Formula	C22H19ClF2N6S
Molecular Weight	472.95 g/mol
Exact Mass	472.10
IUPAC Name	1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILES	Cc1cc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)nn1Cc1ccc(F)cc1Cl
InChI	InChI=1S/C22H19ClF2N6S/c1-14-8-21(29-31(14)12-16-4-7-18(25)9-20(16)23)28-22(32)27-19-10-26-30(13-19)11-15-2-5-17(24)6-3-15/h2-10,13H,11-12H2,1H3,(H2,27,28,29,32)
InChIKey	UBUVVASWRABPHC-UHFFFAOYSA-N
XLogP	5.23
TPSA	59.70 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19405540) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Cc1cc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)nn1Cc1ccc(F)cc1Cl.

What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is UBUVVASWRABPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6S/c1-14-8-21(29-31(14)12-16-4-7-18(25)9-20(16)23)28-22(32)27-19-10-26-30(13-19)11-15-2-5-17(24)6-3-15/h2-10,13H,11-12H2,1H3,(H2,27,28,29,32).

What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 472.95 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19405540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).