1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid

C24H23N3O4 — CID 144672312

IUPAC1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(C#CC3(C(=O)O)CC3)cc2)c1NC(=O)OCC1=CCCC=C1
InChIInChI=1S/C24H23N3O4/c1-27-21(26-23(30)31-16-18-5-3-2-4-6-18)20(15-25-27)19-9-7-17(8-10-19)11-12-24(13-14-24)22(28)29/h3,5-10,15H,2,4,13-14,16H2,1H3,(H,26,30)(H,28,29)
InChIKeyXLTLNAUHTOOZEI-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.13
Rot. Bonds5

About 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid

1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid (PubChem CID 144672312) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
PubChem CID144672312
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(C#CC3(C(=O)O)CC3)cc2)c1NC(=O)OCC1=CCCC=C1
InChIInChI=1S/C24H23N3O4/c1-27-21(26-23(30)31-16-18-5-3-2-4-6-18)20(15-25-27)19-9-7-17(8-10-19)11-12-24(13-14-24)22(28)29/h3,5-10,15H,2,4,13-14,16H2,1H3,(H,26,30)(H,28,29)
InChIKeyXLTLNAUHTOOZEI-UHFFFAOYSA-N
XLogP4.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
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 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid (CID 144672312) is 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2ccc(C#CC3(C(=O)O)CC3)cc2)c1NC(=O)OCC1=CCCC=C1.
What is the InChIKey of 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
The InChIKey is XLTLNAUHTOOZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-27-21(26-23(30)31-16-18-5-3-2-4-6-18)20(15-25-27)19-9-7-17(8-10-19)11-12-24(13-14-24)22(28)29/h3,5-10,15H,2,4,13-14,16H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144672312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).