1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C14H13ClF3N5O2 — CID 119903962

IUPAC1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C14H13ClF3N5O2/c15-9-1-2-11(10(5-9)14(16,17)18)23-12(19-20-21-23)7-22-4-3-8(6-22)13(24)25/h1-2,5,8H,3-4,6-7H2,(H,24,25)
InChIKeyWJPFXZRLEAJFIO-UHFFFAOYSA-N
MW375.74 g/mol
LogP2.24
Rot. Bonds4

About 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 119903962) has the molecular formula C14H13ClF3N5O2 and a molecular weight of 375.74 g/mol. Its IUPAC name is 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID119903962
Molecular FormulaC14H13ClF3N5O2
Molecular Weight375.74 g/mol
Exact Mass375.07
IUPAC Name1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C14H13ClF3N5O2/c15-9-1-2-11(10(5-9)14(16,17)18)23-12(19-20-21-23)7-22-4-3-8(6-22)13(24)25/h1-2,5,8H,3-4,6-7H2,(H,24,25)
InChIKeyWJPFXZRLEAJFIO-UHFFFAOYSA-N
XLogP2.24
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903894
(2R,4R)-1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 97010755
4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine
CID 154850239
1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 55988282
9-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 139008508
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093315
2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466083
5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid
CID 11961946

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 119903962) is 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WJPFXZRLEAJFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O2/c15-9-1-2-11(10(5-9)14(16,17)18)23-12(19-20-21-23)7-22-4-3-8(6-22)13(24)25/h1-2,5,8H,3-4,6-7H2,(H,24,25).
What are the key properties of 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 375.74 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119903962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).