(2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol

C20H30N4O — CID 95344071

IUPAC(2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC(CN(C)Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H30N4O/c1-17(25)14-23-11-8-18(9-12-23)15-22(2)16-19-10-13-24(21-19)20-6-4-3-5-7-20/h3-7,10,13,17-18,25H,8-9,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyNOUVRRKXVSTWOJ-KRWDZBQOSA-N
MW342.49 g/mol
LogP2.40
Rot. Bonds7

About (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol

(2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol (PubChem CID 95344071) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
PubChem CID95344071
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC(CN(C)Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H30N4O/c1-17(25)14-23-11-8-18(9-12-23)15-22(2)16-19-10-13-24(21-19)20-6-4-3-5-7-20/h3-7,10,13,17-18,25H,8-9,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyNOUVRRKXVSTWOJ-KRWDZBQOSA-N
XLogP2.40
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol (CID 95344071) is (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol is C[C@H](O)CN1CCC(CN(C)Cc2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is NOUVRRKXVSTWOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O/c1-17(25)14-23-11-8-18(9-12-23)15-22(2)16-19-10-13-24(21-19)20-6-4-3-5-7-20/h3-7,10,13,17-18,25H,8-9,11-12,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol?
(2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 342.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 95344071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).