N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C25H37N5O — CID 86949699

IUPACN-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCN(C)CCN1CCC(CNC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C25H37N5O/c1-28(2)17-18-29-15-13-20(14-16-29)19-26-25(31)24-22-11-7-4-8-12-23(22)30(27-24)21-9-5-3-6-10-21/h3,5-6,9-10,20H,4,7-8,11-19H2,1-2H3,(H,26,31)
InChIKeyVXCZWHATDGTVJW-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.14
Rot. Bonds7

About N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 86949699) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID86949699
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC NameN-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCN(C)CCN1CCC(CNC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C25H37N5O/c1-28(2)17-18-29-15-13-20(14-16-29)19-26-25(31)24-22-11-7-4-8-12-23(22)30(27-24)21-9-5-3-6-10-21/h3,5-6,9-10,20H,4,7-8,11-19H2,1-2H3,(H,26,31)
InChIKeyVXCZWHATDGTVJW-UHFFFAOYSA-N
XLogP3.14
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 86949699) is N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CN(C)CCN1CCC(CNC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1.
What is the InChIKey of N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is VXCZWHATDGTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-28(2)17-18-29-15-13-20(14-16-29)19-26-25(31)24-22-11-7-4-8-12-23(22)30(27-24)21-9-5-3-6-10-21/h3,5-6,9-10,20H,4,7-8,11-19H2,1-2H3,(H,26,31).
What are the key properties of N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 423.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 86949699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).