(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid

C14H15N5O2 — CID 82366557

IUPAC(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H15N5O2/c20-14(21)8-7-13-15-16-17-19(13)12-5-3-11(4-6-12)18-9-1-2-10-18/h3-8H,1-2,9-10H2,(H,20,21)/b8-7+
InChIKeySNKIFPUGBFUYMT-BQYQJAHWSA-N
MW285.31 g/mol
LogP1.36
Rot. Bonds4

About (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid

(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 82366557) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID82366557
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H15N5O2/c20-14(21)8-7-13-15-16-17-19(13)12-5-3-11(4-6-12)18-9-1-2-10-18/h3-8H,1-2,9-10H2,(H,20,21)/b8-7+
InChIKeySNKIFPUGBFUYMT-BQYQJAHWSA-N
XLogP1.36
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366571
(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366486
(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366492
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366534
1-(4-methylphenyl)-5-[(Z)-2-pyrrolidin-1-ylethenyl]tetrazole
CID 92956545
(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366497
1-(4-fluorophenyl)-4-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]piperazine
CID 6062005
(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290743
1-(4-ethylphenyl)-5-[(Z)-2-pyrrolidin-1-ylethenyl]tetrazole
CID 92965167
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290745

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid (CID 82366557) is (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnnn1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is SNKIFPUGBFUYMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15N5O2/c20-14(21)8-7-13-15-16-17-19(13)12-5-3-11(4-6-12)18-9-1-2-10-18/h3-8H,1-2,9-10H2,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 285.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82366557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).