2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid

C19H29N3O3 — CID 19492018

IUPAC2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H29N3O3/c23-18(12-14-21-17(19(24)25)11-13-20-21)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11,13,15-16H,1-10,12,14H2,(H,24,25)
InChIKeyDJLOCEWQBJKOGQ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.47
Rot. Bonds6

About 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492018) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19492018
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H29N3O3/c23-18(12-14-21-17(19(24)25)11-13-20-21)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11,13,15-16H,1-10,12,14H2,(H,24,25)
InChIKeyDJLOCEWQBJKOGQ-UHFFFAOYSA-N
XLogP3.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492018) is 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is DJLOCEWQBJKOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c23-18(12-14-21-17(19(24)25)11-13-20-21)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11,13,15-16H,1-10,12,14H2,(H,24,25).
What are the key properties of 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyclohexylamino)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).