4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid

C21H18N4O4 — CID 167812887

IUPAC4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1cccc2[nH]nc(C(=O)O)c12
InChIInChI=1S/C21H18N4O4/c26-17(23-15-2-1-3-16-18(15)19(21(28)29)25-24-16)11-6-12-4-7-13(8-5-12)20(27)22-14-9-10-14/h1-8,11,14H,9-10H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/b11-6+
InChIKeyKDTYQFNQLYLVLB-IZZDOVSWSA-N
MW390.40 g/mol
LogP2.81
Rot. Bonds6

About 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid

4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid (PubChem CID 167812887) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid
PubChem CID167812887
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1cccc2[nH]nc(C(=O)O)c12
InChIInChI=1S/C21H18N4O4/c26-17(23-15-2-1-3-16-18(15)19(21(28)29)25-24-16)11-6-12-4-7-13(8-5-12)20(27)22-14-9-10-14/h1-8,11,14H,9-10H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/b11-6+
InChIKeyKDTYQFNQLYLVLB-IZZDOVSWSA-N
XLogP2.81
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid?
The IUPAC name of 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid (CID 167812887) is 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1cccc2[nH]nc(C(=O)O)c12.
What is the InChIKey of 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid?
The InChIKey is KDTYQFNQLYLVLB-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18N4O4/c26-17(23-15-2-1-3-16-18(15)19(21(28)29)25-24-16)11-6-12-4-7-13(8-5-12)20(27)22-14-9-10-14/h1-8,11,14H,9-10H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/b11-6+.
What are the key properties of 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid?
4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 167812887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).