1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H18F3N3O2 — CID 103573389

IUPAC1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCn1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C13H18F3N3O2/c1-2-4-19-8-10(6-17-19)7-18-5-3-12(9-18,11(20)21)13(14,15)16/h6,8H,2-5,7,9H2,1H3,(H,20,21)
InChIKeyDQKDHWVVZMNAQP-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.13
Rot. Bonds5

About 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 103573389) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID103573389
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCn1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C13H18F3N3O2/c1-2-4-19-8-10(6-17-19)7-18-5-3-12(9-18,11(20)21)13(14,15)16/h6,8H,2-5,7,9H2,1H3,(H,20,21)
InChIKeyDQKDHWVVZMNAQP-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063923
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-(1,2-oxazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709463
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068621
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83094521
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166253473
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708193
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198

Frequently Asked Questions

What is the IUPAC name of 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 103573389) is 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCn1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cn1.
What is the InChIKey of 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DQKDHWVVZMNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-4-19-8-10(6-17-19)7-18-5-3-12(9-18,11(20)21)13(14,15)16/h6,8H,2-5,7,9H2,1H3,(H,20,21).
What are the key properties of 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103573389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).