3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

C24H29N4O+ — CID 9142977

IUPAC3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C24H28N4O/c1-18-23(19(2)28(26-18)22-12-4-3-5-13-22)24(29)25-16-20-10-6-7-11-21(20)17-27-14-8-9-15-27/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,29)/p+1
InChIKeyPXFLOSUIEISONN-UHFFFAOYSA-O
MW389.52 g/mol
LogP2.60
Rot. Bonds6

About 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 9142977) has the molecular formula C24H29N4O+ and a molecular weight of 389.52 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID9142977
Molecular FormulaC24H29N4O+
Molecular Weight389.52 g/mol
Exact Mass389.23
IUPAC Name3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C24H28N4O/c1-18-23(19(2)28(26-18)22-12-4-3-5-13-22)24(29)25-16-20-10-6-7-11-21(20)17-27-14-8-9-15-27/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,29)/p+1
InChIKeyPXFLOSUIEISONN-UHFFFAOYSA-O
XLogP2.60
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 31787078
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 9361926
3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
CID 9473008
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
3,5-dimethyl-1-phenyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119444997
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347
3,5-dimethyl-1-phenyl-N-(2-quinolin-8-ylethyl)pyrazole-4-carboxamide
CID 36645347
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 9142977) is 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is PXFLOSUIEISONN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O/c1-18-23(19(2)28(26-18)22-12-4-3-5-13-22)24(29)25-16-20-10-6-7-11-21(20)17-27-14-8-9-15-27/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,29)/p+1.
What are the key properties of 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9142977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).