N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide

C25H27N5O — CID 154838020

IUPACN-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide
SMILESCn1cc(CNC(=O)N2CC(c3ccccc3)C(C)(C)C2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C25H27N5O/c1-25(2)17-30(16-22(25)19-7-5-4-6-8-19)24(31)27-14-21-15-29(3)28-23(21)20-11-9-18(13-26)10-12-20/h4-12,15,22H,14,16-17H2,1-3H3,(H,27,31)
InChIKeyWBXABPDIANLLTJ-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.29
Rot. Bonds4

About N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide

N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide (PubChem CID 154838020) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide
PubChem CID154838020
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide
SMILESCn1cc(CNC(=O)N2CC(c3ccccc3)C(C)(C)C2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C25H27N5O/c1-25(2)17-30(16-22(25)19-7-5-4-6-8-19)24(31)27-14-21-15-29(3)28-23(21)20-11-9-18(13-26)10-12-20/h4-12,15,22H,14,16-17H2,1-3H3,(H,27,31)
InChIKeyWBXABPDIANLLTJ-UHFFFAOYSA-N
XLogP4.29
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509943
N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 123583803
1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 16188219
(3R)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155514780
(3S)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155529170
N-[2-[3-(3-cyanophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155550508
1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 16190829
N-[2-[3-(2-cyanophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155529485
N-[2-[3-(4-methylphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155538633
N-[4-(1-propyl-1H-pyrazol-4-yl)benzyl]-1,3-dihydro-2H-isoindole-2-carboxamide
CID 68751139
N-[4-(1-isobutyl-1H-pyrazol-4-yl)benzyl]-1,3-dihydro-2H-isoindole-2-carboxamide
CID 68754876
1-[(1-Benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea
CID 27517710

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide (CID 154838020) is N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide is Cn1cc(CNC(=O)N2CC(c3ccccc3)C(C)(C)C2)c(-c2ccc(C#N)cc2)n1.
What is the InChIKey of N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is WBXABPDIANLLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-25(2)17-30(16-22(25)19-7-5-4-6-8-19)24(31)27-14-21-15-29(3)28-23(21)20-11-9-18(13-26)10-12-20/h4-12,15,22H,14,16-17H2,1-3H3,(H,27,31).
What are the key properties of N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide?
N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 154838020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).