N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide

C22H30N4O4 — CID 171910832

IUPACN-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N[C@]2(c3ccccc3)CCN(CC3OCCO3)C[C@H]2O)cn1
InChIInChI=1S/C22H30N4O4/c1-16(2)26-13-17(12-23-26)21(28)24-22(18-6-4-3-5-7-18)8-9-25(14-19(22)27)15-20-29-10-11-30-20/h3-7,12-13,16,19-20,27H,8-11,14-15H2,1-2H3,(H,24,28)/t19-,22+/m1/s1
InChIKeyZJPGBJZTXUGDID-KNQAVFIVSA-N
MW414.51 g/mol
LogP1.53
Rot. Bonds6

About N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide

N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 171910832) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID171910832
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N[C@]2(c3ccccc3)CCN(CC3OCCO3)C[C@H]2O)cn1
InChIInChI=1S/C22H30N4O4/c1-16(2)26-13-17(12-23-26)21(28)24-22(18-6-4-3-5-7-18)8-9-25(14-19(22)27)15-20-29-10-11-30-20/h3-7,12-13,16,19-20,27H,8-11,14-15H2,1-2H3,(H,24,28)/t19-,22+/m1/s1
InChIKeyZJPGBJZTXUGDID-KNQAVFIVSA-N
XLogP1.53
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide (CID 171910832) is N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1cc(C(=O)N[C@]2(c3ccccc3)CCN(CC3OCCO3)C[C@H]2O)cn1.
What is the InChIKey of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is ZJPGBJZTXUGDID-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(2)26-13-17(12-23-26)21(28)24-22(18-6-4-3-5-7-18)8-9-25(14-19(22)27)15-20-29-10-11-30-20/h3-7,12-13,16,19-20,27H,8-11,14-15H2,1-2H3,(H,24,28)/t19-,22+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 171910832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).