1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C17H20N6O3S — CID 135231070

IUPAC1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cn[nH]c3)cc2)cn1
InChIInChI=1S/C17H20N6O3S/c1-12(2)23-11-16(10-21-23)27(25,26)15-5-3-14(4-6-15)22-17(24)18-7-13-8-19-20-9-13/h3-6,8-12H,7H2,1-2H3,(H,19,20)(H2,18,22,24)
InChIKeyVUUSNZFSWKCOOC-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135231070) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135231070
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cn[nH]c3)cc2)cn1
InChIInChI=1S/C17H20N6O3S/c1-12(2)23-11-16(10-21-23)27(25,26)15-5-3-14(4-6-15)22-17(24)18-7-13-8-19-20-9-13/h3-6,8-12H,7H2,1-2H3,(H,19,20)(H2,18,22,24)
InChIKeyVUUSNZFSWKCOOC-UHFFFAOYSA-N
XLogP2.34
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
1-[4-(2-methylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223269
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47252542
1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
N-methyl-4-(1-propan-2-ylpyrazol-4-yl)sulfonylaniline
CID 144625593
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222536
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227
N-(4-methoxyphenyl)-4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzamide
CID 135223318
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
CID 174214469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135231070) is 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cn[nH]c3)cc2)cn1.
What is the InChIKey of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is VUUSNZFSWKCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-12(2)23-11-16(10-21-23)27(25,26)15-5-3-14(4-6-15)22-17(24)18-7-13-8-19-20-9-13/h3-6,8-12H,7H2,1-2H3,(H,19,20)(H2,18,22,24).
What are the key properties of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 388.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135231070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).