1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea

C20H20ClN5O3S — CID 141251734

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea
SMILESCc1cccc(S(=O)(=O)C2NCc3[nH]nc(NC(=O)NCc4ccc(Cl)cc4)c32)c1
InChIInChI=1S/C20H20ClN5O3S/c1-12-3-2-4-15(9-12)30(28,29)19-17-16(11-22-19)25-26-18(17)24-20(27)23-10-13-5-7-14(21)8-6-13/h2-9,19,22H,10-11H2,1H3,(H3,23,24,25,26,27)
InChIKeySDRMBSFFGJZXFY-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.27
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea

1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea (PubChem CID 141251734) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea
PubChem CID141251734
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea
SMILESCc1cccc(S(=O)(=O)C2NCc3[nH]nc(NC(=O)NCc4ccc(Cl)cc4)c32)c1
InChIInChI=1S/C20H20ClN5O3S/c1-12-3-2-4-15(9-12)30(28,29)19-17-16(11-22-19)25-26-18(17)24-20(27)23-10-13-5-7-14(21)8-6-13/h2-9,19,22H,10-11H2,1H3,(H3,23,24,25,26,27)
InChIKeySDRMBSFFGJZXFY-UHFFFAOYSA-N
XLogP3.27
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea (CID 141251734) is 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea is Cc1cccc(S(=O)(=O)C2NCc3[nH]nc(NC(=O)NCc4ccc(Cl)cc4)c32)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea?
The InChIKey is SDRMBSFFGJZXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-12-3-2-4-15(9-12)30(28,29)19-17-16(11-22-19)25-26-18(17)24-20(27)23-10-13-5-7-14(21)8-6-13/h2-9,19,22H,10-11H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea has a molecular weight of 445.93 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(3-methylphenyl)sulfonyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]urea is sourced from PubChem (CID 141251734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).