(3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine

C16H26N6 — CID 95111371

IUPAC(3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
SMILESCc1nn(C)cc1CN1CCC[C@H](c2nncn2C(C)C)C1
InChIInChI=1S/C16H26N6/c1-12(2)22-11-17-18-16(22)14-6-5-7-21(9-14)10-15-8-20(4)19-13(15)3/h8,11-12,14H,5-7,9-10H2,1-4H3/t14-/m0/s1
InChIKeyPYBAUFBMQOLCTN-AWEZNQCLSA-N
MW302.43 g/mol
LogP2.28
Rot. Bonds4

About (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine

(3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine (PubChem CID 95111371) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
PubChem CID95111371
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name(3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
SMILESCc1nn(C)cc1CN1CCC[C@H](c2nncn2C(C)C)C1
InChIInChI=1S/C16H26N6/c1-12(2)22-11-17-18-16(22)14-6-5-7-21(9-14)10-15-8-20(4)19-13(15)3/h8,11-12,14H,5-7,9-10H2,1-4H3/t14-/m0/s1
InChIKeyPYBAUFBMQOLCTN-AWEZNQCLSA-N
XLogP2.28
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine (CID 95111371) is (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine is Cc1nn(C)cc1CN1CCC[C@H](c2nncn2C(C)C)C1.
What is the InChIKey of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is PYBAUFBMQOLCTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N6/c1-12(2)22-11-17-18-16(22)14-6-5-7-21(9-14)10-15-8-20(4)19-13(15)3/h8,11-12,14H,5-7,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 302.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 95111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).