N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide

C22H32N4O — CID 70706388

IUPACN-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)C)cc1C(=O)N[C@@H]1CCN(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H32N4O/c1-5-26-21(14-20(24-26)16(2)3)22(27)23-19-11-12-25(4)15-18(19)13-17-9-7-6-8-10-17/h6-10,14,16,18-19H,5,11-13,15H2,1-4H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyYXZCCRHMBFBELL-RBUKOAKNSA-N
MW368.53 g/mol
LogP3.32
Rot. Bonds6

About N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 70706388) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID70706388
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCn1nc(C(C)C)cc1C(=O)N[C@@H]1CCN(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H32N4O/c1-5-26-21(14-20(24-26)16(2)3)22(27)23-19-11-12-25(4)15-18(19)13-17-9-7-6-8-10-17/h6-10,14,16,18-19H,5,11-13,15H2,1-4H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyYXZCCRHMBFBELL-RBUKOAKNSA-N
XLogP3.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Granisetron (JAN/USAN/INN)
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Granisetron
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CID 6918003
Brl 43694A
CID 65264

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide (CID 70706388) is N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide is CCn1nc(C(C)C)cc1C(=O)N[C@@H]1CCN(C)C[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is YXZCCRHMBFBELL-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H32N4O/c1-5-26-21(14-20(24-26)16(2)3)22(27)23-19-11-12-25(4)15-18(19)13-17-9-7-6-8-10-17/h6-10,14,16,18-19H,5,11-13,15H2,1-4H3,(H,23,27)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 368.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 70706388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).