(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine

C12H21N7 — CID 95156801

IUPAC(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCCCCn1nnnc1CN[C@@H](C)Cn1cccn1
InChIInChI=1S/C12H21N7/c1-3-4-8-19-12(15-16-17-19)9-13-11(2)10-18-7-5-6-14-18/h5-7,11,13H,3-4,8-10H2,1-2H3/t11-/m0/s1
InChIKeyMBPYHPVWDQJSLK-NSHDSACASA-N
MW263.35 g/mol
LogP0.85
Rot. Bonds8

About (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine

(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine (PubChem CID 95156801) has the molecular formula C12H21N7 and a molecular weight of 263.35 g/mol. Its IUPAC name is (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
PubChem CID95156801
Molecular FormulaC12H21N7
Molecular Weight263.35 g/mol
Exact Mass263.19
IUPAC Name(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCCCCn1nnnc1CN[C@@H](C)Cn1cccn1
InChIInChI=1S/C12H21N7/c1-3-4-8-19-12(15-16-17-19)9-13-11(2)10-18-7-5-6-14-18/h5-7,11,13H,3-4,8-10H2,1-2H3/t11-/m0/s1
InChIKeyMBPYHPVWDQJSLK-NSHDSACASA-N
XLogP0.85
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine (CID 95156801) is (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine is CCCCn1nnnc1CN[C@@H](C)Cn1cccn1.
What is the InChIKey of (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is MBPYHPVWDQJSLK-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N7/c1-3-4-8-19-12(15-16-17-19)9-13-11(2)10-18-7-5-6-14-18/h5-7,11,13H,3-4,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 263.35 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 95156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).