1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

C15H18F3N5O3 — CID 19470709

IUPAC1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C15H18F3N5O3/c1-10-9-12(15(16,17)18)21-23(10)6-2-5-19-13(24)4-8-22-7-3-11(20-22)14(25)26/h3,7,9H,2,4-6,8H2,1H3,(H,19,24)(H,25,26)
InChIKeyRVJJAKCQMDUAED-UHFFFAOYSA-N
MW373.34 g/mol
LogP1.70
Rot. Bonds8

About 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470709) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470709
Molecular FormulaC15H18F3N5O3
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Name1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C15H18F3N5O3/c1-10-9-12(15(16,17)18)21-23(10)6-2-5-19-13(24)4-8-22-7-3-11(20-22)14(25)26/h3,7,9H,2,4-6,8H2,1H3,(H,19,24)(H,25,26)
InChIKeyRVJJAKCQMDUAED-UHFFFAOYSA-N
XLogP1.70
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470709) is 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is RVJJAKCQMDUAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3/c1-10-9-12(15(16,17)18)21-23(10)6-2-5-19-13(24)4-8-22-7-3-11(20-22)14(25)26/h3,7,9H,2,4-6,8H2,1H3,(H,19,24)(H,25,26).
What are the key properties of 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 373.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).