[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid

C28H29Cl2N5O3S — CID 135368795

IUPAC[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIInChI=1S/C28H29Cl2N5O3S/c29-19-9-12-23(22(30)16-19)35-26(24-13-11-20(39-24)10-8-18-6-2-3-7-18)21(17-31-28(37)38)25(32-35)27(36)33-34-14-4-1-5-15-34/h9,11-13,16,18,31H,1-7,14-15,17H2,(H,33,36)(H,37,38)
InChIKeyLWRCCMCAPHSWKM-UHFFFAOYSA-N
MW586.55 g/mol
LogP6.35
Rot. Bonds6

About [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid

[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid (PubChem CID 135368795) has the molecular formula C28H29Cl2N5O3S and a molecular weight of 586.55 g/mol. Its IUPAC name is [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid
PubChem CID135368795
Molecular FormulaC28H29Cl2N5O3S
Molecular Weight586.55 g/mol
Exact Mass585.14
IUPAC Name[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIInChI=1S/C28H29Cl2N5O3S/c29-19-9-12-23(22(30)16-19)35-26(24-13-11-20(39-24)10-8-18-6-2-3-7-18)21(17-31-28(37)38)25(32-35)27(36)33-34-14-4-1-5-15-34/h9,11-13,16,18,31H,1-7,14-15,17H2,(H,33,36)(H,37,38)
InChIKeyLWRCCMCAPHSWKM-UHFFFAOYSA-N
XLogP6.35
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid?
The IUPAC name of [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid (CID 135368795) is [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid?
The canonical SMILES for [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid is O=C(O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1.
What is the InChIKey of [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid?
The InChIKey is LWRCCMCAPHSWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3S/c29-19-9-12-23(22(30)16-19)35-26(24-13-11-20(39-24)10-8-18-6-2-3-7-18)21(17-31-28(37)38)25(32-35)27(36)33-34-14-4-1-5-15-34/h9,11-13,16,18,31H,1-7,14-15,17H2,(H,33,36)(H,37,38).
What are the key properties of [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid?
[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid has a molecular weight of 586.55 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 135368795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).