1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea

C30H41FN6OS — CID 42877827

IUPAC1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C30H41FN6OS/c1-6-16-36(30(38)32-24-10-14-26(39-5)15-11-24)21-27-28(7-2)33-37(25-12-8-23(31)9-13-25)29(27)35-19-17-34(18-20-35)22(3)4/h8-15,22H,6-7,16-21H2,1-5H3,(H,32,38)
InChIKeyMTSFVDZXNHKBEI-UHFFFAOYSA-N
MW552.76 g/mol
LogP6.27
Rot. Bonds10

About 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea

1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea (PubChem CID 42877827) has the molecular formula C30H41FN6OS and a molecular weight of 552.76 g/mol. Its IUPAC name is 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
PubChem CID42877827
Molecular FormulaC30H41FN6OS
Molecular Weight552.76 g/mol
Exact Mass552.30
IUPAC Name1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C30H41FN6OS/c1-6-16-36(30(38)32-24-10-14-26(39-5)15-11-24)21-27-28(7-2)33-37(25-12-8-23(31)9-13-25)29(27)35-19-17-34(18-20-35)22(3)4/h8-15,22H,6-7,16-21H2,1-5H3,(H,32,38)
InChIKeyMTSFVDZXNHKBEI-UHFFFAOYSA-N
XLogP6.27
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-Benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methylsulfanylphenyl)urea
CID 118715846
N-(4-fluorophenyl)-4-(6-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridazin-3-yl)piperazine-1-carboxamide
CID 16839166
1-[[5-(4-Ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
CID 46170001
N-{[3-Ethyl-1-(4-fluorophenyl)-5-[4-(propan-2-YL)piperazin-1-YL]-1H-pyrazol-4-YL]methyl}-4-fluoro-N-propylbenzene-1-sulfonamide
CID 46080832
N-({[1-(4-Fluorophenyl)-3-phenyl-1H-pyrazol-5-YL]carbamoyl}methyl)-N-pentyl-2-(phenylsulfanyl)acetamide
CID 4042439
N-Benzyl-N-({[1-(4-fluorophenyl)-3-phenyl-1H-pyrazol-5-YL]carbamoyl}methyl)-2-(phenylsulfanyl)acetamide
CID 4319601
1-(3-Chlorophenyl)-3-{[3-ethyl-1-(4-fluorophenyl)-5-[4-(propan-2-YL)piperazin-1-YL]-1H-pyrazol-4-YL]methyl}-3-propylurea
CID 24720227
N-(3-fluorophenyl)-N'-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea
CID 42193982
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
CID 42690237
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(3-methylthiophen-2-YL)methyl]propylamine
CID 42690463
N-{[1-(3-Fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-YL)-1H-pyrazol-4-YL]methyl}-N-(3-methylbutyl)-2-(phenylsulfanyl)acetamide
CID 42877699
3-{[5-(4-Ethylpiperazin-1-YL)-3-methyl-1-phenyl-1H-pyrazol-4-YL]methyl}-1-(3-methylphenyl)-3-propylurea
CID 46078068

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
The IUPAC name of 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea (CID 42877827) is 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea.
What is the SMILES notation for 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
The canonical SMILES for 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
The InChIKey is MTSFVDZXNHKBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6OS/c1-6-16-36(30(38)32-24-10-14-26(39-5)15-11-24)21-27-28(7-2)33-37(25-12-8-23(31)9-13-25)29(27)35-19-17-34(18-20-35)22(3)4/h8-15,22H,6-7,16-21H2,1-5H3,(H,32,38).
What are the key properties of 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea?
1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea has a molecular weight of 552.76 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea is sourced from PubChem (CID 42877827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).