3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

C20H17N3O4 — CID 44571600

IUPAC3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIInChI=1S/C20H17N3O4/c24-19(23-17-4-1-12(2-5-17)16-9-21-22-10-16)15-8-14-7-13(20(25)26)3-6-18(14)27-11-15/h1-7,9-10,15H,8,11H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyOPURQRDIBOFOLY-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.96
Rot. Bonds4

About 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 44571600) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID44571600
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIInChI=1S/C20H17N3O4/c24-19(23-17-4-1-12(2-5-17)16-9-21-22-10-16)15-8-14-7-13(20(25)26)3-6-18(14)27-11-15/h1-7,9-10,15H,8,11H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyOPURQRDIBOFOLY-UHFFFAOYSA-N
XLogP2.96
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 44571600) is 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is O=C(O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2.
What is the InChIKey of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is OPURQRDIBOFOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c24-19(23-17-4-1-12(2-5-17)16-9-21-22-10-16)15-8-14-7-13(20(25)26)3-6-18(14)27-11-15/h1-7,9-10,15H,8,11H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 44571600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).