1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid

C18H21N3O3 — CID 166284928

IUPAC1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NCC1CCCc2ccccc2C1
InChIInChI=1S/C18H21N3O3/c1-21-16(15(11-20-21)18(23)24)17(22)19-10-12-5-4-8-13-6-2-3-7-14(13)9-12/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,22)(H,23,24)
InChIKeyYOGQSDNXLMLFQN-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.04
Rot. Bonds4

About 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid

1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid (PubChem CID 166284928) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
PubChem CID166284928
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NCC1CCCc2ccccc2C1
InChIInChI=1S/C18H21N3O3/c1-21-16(15(11-20-21)18(23)24)17(22)19-10-12-5-4-8-13-6-2-3-7-14(13)9-12/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,22)(H,23,24)
InChIKeyYOGQSDNXLMLFQN-UHFFFAOYSA-N
XLogP2.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid (CID 166284928) is 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)NCC1CCCc2ccccc2C1.
What is the InChIKey of 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid?
The InChIKey is YOGQSDNXLMLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21-16(15(11-20-21)18(23)24)17(22)19-10-12-5-4-8-13-6-2-3-7-14(13)9-12/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid?
1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethylcarbamoyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 166284928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).