(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine

C17H23N7 — CID 95345368

IUPAC(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1cccc(C)c1-n1nnnc1CN[C@H](C)[C@@H](C)n1cccn1
InChIInChI=1S/C17H23N7/c1-12-7-5-8-13(2)17(12)24-16(20-21-22-24)11-18-14(3)15(4)23-10-6-9-19-23/h5-10,14-15,18H,11H2,1-4H3/t14-,15-/m1/s1
InChIKeyQVVUTXHLCWBMQH-HUUCEWRRSA-N
MW325.42 g/mol
LogP2.21
Rot. Bonds6

About (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine

(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95345368) has the molecular formula C17H23N7 and a molecular weight of 325.42 g/mol. Its IUPAC name is (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95345368
Molecular FormulaC17H23N7
Molecular Weight325.42 g/mol
Exact Mass325.20
IUPAC Name(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1cccc(C)c1-n1nnnc1CN[C@H](C)[C@@H](C)n1cccn1
InChIInChI=1S/C17H23N7/c1-12-7-5-8-13(2)17(12)24-16(20-21-22-24)11-18-14(3)15(4)23-10-6-9-19-23/h5-10,14-15,18H,11H2,1-4H3/t14-,15-/m1/s1
InChIKeyQVVUTXHLCWBMQH-HUUCEWRRSA-N
XLogP2.21
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95345367
(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
[1-(2,6-dimethylphenyl)tetrazol-5-yl]methanamine
CID 62736812
(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
(2R,3R)-N-[(2-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274249
1-cyclobutyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenylmethanamine
CID 102554439
N-[[1-(2,6-dibromophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 107603620
(2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95277581
9-methyl-2-[(3-pyrazol-1-ylbutan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56781911
9-methyl-2-[[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95613880
(2R,3R)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95347531
(2R,3S)-N-[(5-chlorofuran-2-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276291

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95345368) is (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is Cc1cccc(C)c1-n1nnnc1CN[C@H](C)[C@@H](C)n1cccn1.
What is the InChIKey of (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is QVVUTXHLCWBMQH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23N7/c1-12-7-5-8-13(2)17(12)24-16(20-21-22-24)11-18-14(3)15(4)23-10-6-9-19-23/h5-10,14-15,18H,11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 325.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).