[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid

C25H24ClN5O3 — CID 174239139

IUPAC[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
SMILESCc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1CCCC(NC(=O)O)C1
InChIInChI=1S/C25H24ClN5O3/c1-16-12-18(11-10-17-6-3-2-4-7-17)14-27-23(16)30-24(32)22-21(26)15-28-31(22)20-9-5-8-19(13-20)29-25(33)34/h2-4,6-7,12,14-15,19-20,29H,5,8-9,13H2,1H3,(H,33,34)(H,27,30,32)
InChIKeyJSYYGEPXKQHZCX-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.64
Rot. Bonds4

About [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid

[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 174239139) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
PubChem CID174239139
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
SMILESCc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1CCCC(NC(=O)O)C1
InChIInChI=1S/C25H24ClN5O3/c1-16-12-18(11-10-17-6-3-2-4-7-17)14-27-23(16)30-24(32)22-21(26)15-28-31(22)20-9-5-8-19(13-20)29-25(33)34/h2-4,6-7,12,14-15,19-20,29H,5,8-9,13H2,1H3,(H,33,34)(H,27,30,32)
InChIKeyJSYYGEPXKQHZCX-UHFFFAOYSA-N
XLogP4.64
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid (CID 174239139) is [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid is Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1CCCC(NC(=O)O)C1.
What is the InChIKey of [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid?
The InChIKey is JSYYGEPXKQHZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-16-12-18(11-10-17-6-3-2-4-7-17)14-27-23(16)30-24(32)22-21(26)15-28-31(22)20-9-5-8-19(13-20)29-25(33)34/h2-4,6-7,12,14-15,19-20,29H,5,8-9,13H2,1H3,(H,33,34)(H,27,30,32).
What are the key properties of [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid?
[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 477.95 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 174239139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).