1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide

C25H24ClN5O2S — CID 136605224

IUPAC1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)[nH]c(=O)c1C
InChIInChI=1S/C25H24ClN5O2S/c1-15-16(2)27-24(29-22(15)32)31-21(14-19(30-31)20-6-5-13-34-20)28-23(33)25(11-3-4-12-25)17-7-9-18(26)10-8-17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,28,33)(H,27,29,32)
InChIKeyTWGPIEFWVLKHDE-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.40
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide

1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide (PubChem CID 136605224) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide
PubChem CID136605224
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)[nH]c(=O)c1C
InChIInChI=1S/C25H24ClN5O2S/c1-15-16(2)27-24(29-22(15)32)31-21(14-19(30-31)20-6-5-13-34-20)28-23(33)25(11-3-4-12-25)17-7-9-18(26)10-8-17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,28,33)(H,27,29,32)
InChIKeyTWGPIEFWVLKHDE-UHFFFAOYSA-N
XLogP5.40
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide (CID 136605224) is 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)[nH]c(=O)c1C.
What is the InChIKey of 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide?
The InChIKey is TWGPIEFWVLKHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-15-16(2)27-24(29-22(15)32)31-21(14-19(30-31)20-6-5-13-34-20)28-23(33)25(11-3-4-12-25)17-7-9-18(26)10-8-17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,28,33)(H,27,29,32).
What are the key properties of 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide?
1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide has a molecular weight of 494.02 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 136605224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).