(1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine

C16H21N7 — CID 97334617

IUPAC(1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine
SMILESCC(C)n1nnnc1CN[C@@H](C)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H21N7/c1-12(2)23-16(19-20-21-23)11-17-13(3)14-5-7-15(8-6-14)22-10-4-9-18-22/h4-10,12-13,17H,11H2,1-3H3/t13-/m0/s1
InChIKeyINWLXKLYOLXCFG-ZDUSSCGKSA-N
MW311.39 g/mol
LogP2.29
Rot. Bonds6

About (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine

(1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine (PubChem CID 97334617) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine
PubChem CID97334617
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name(1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine
SMILESCC(C)n1nnnc1CN[C@@H](C)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H21N7/c1-12(2)23-16(19-20-21-23)11-17-13(3)14-5-7-15(8-6-14)22-10-4-9-18-22/h4-10,12-13,17H,11H2,1-3H3/t13-/m0/s1
InChIKeyINWLXKLYOLXCFG-ZDUSSCGKSA-N
XLogP2.29
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine
CID 97334618
(1R)-N-[(1-phenyltetrazol-5-yl)methyl]-1-[4-(triazol-1-yl)phenyl]ethanamine
CID 99851340
1-propan-2-yl-5-pyrazol-1-yltetrazole
CID 58523612
N-[1-(4-pyrazol-1-ylphenyl)ethyl]pyrimidin-2-amine
CID 133327133
N-[1-(4-pyrazol-1-ylphenyl)ethyl]pyridin-2-amine
CID 133327058
(1R)-1-(4-phenyl-1,3-thiazol-2-yl)-N-[(1-propan-2-yltetrazol-5-yl)methyl]ethanamine
CID 97353554
(1R)-1-(furan-2-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 51675922
(1S)-1-(5-methylfuran-2-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 51675926
(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 97258413
1-(5-methylthiophen-2-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 61472968
1-methoxy-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-2-amine
CID 65047843
(1R)-1-(5-fluoro-3-pyridinyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]ethanamine
CID 97229705

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine (CID 97334617) is (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine is CC(C)n1nnnc1CN[C@@H](C)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine?
The InChIKey is INWLXKLYOLXCFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N7/c1-12(2)23-16(19-20-21-23)11-17-13(3)14-5-7-15(8-6-14)22-10-4-9-18-22/h4-10,12-13,17H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine?
(1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine has a molecular weight of 311.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-propan-2-yltetrazol-5-yl)methyl]-1-(4-pyrazol-1-ylphenyl)ethanamine is sourced from PubChem (CID 97334617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).