N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H22F3N7O — CID 2486600

IUPACN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C21H22F3N7O/c1-15-17(13-25-26-19(32)14-30-12-9-18(28-30)21(22,23)24)20(29-10-5-6-11-29)31(27-15)16-7-3-2-4-8-16/h2-4,7-9,12-13H,5-6,10-11,14H2,1H3,(H,26,32)
InChIKeyMBNZVTNJMBLYKH-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.15
Rot. Bonds6

About N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2486600) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2486600
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC NameN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C21H22F3N7O/c1-15-17(13-25-26-19(32)14-30-12-9-18(28-30)21(22,23)24)20(29-10-5-6-11-29)31(27-15)16-7-3-2-4-8-16/h2-4,7-9,12-13H,5-6,10-11,14H2,1H3,(H,26,32)
InChIKeyMBNZVTNJMBLYKH-UHFFFAOYSA-N
XLogP3.15
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901798
methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
CID 9291809
N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 162395850
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 4089778
1-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6904711
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2390859
N-[(4-acetamidophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2396992
N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 6042470
N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]hydroxylamine
CID 781091
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5035048
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6908230

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2486600) is N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is MBNZVTNJMBLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-15-17(13-25-26-19(32)14-30-12-9-18(28-30)21(22,23)24)20(29-10-5-6-11-29)31(27-15)16-7-3-2-4-8-16/h2-4,7-9,12-13H,5-6,10-11,14H2,1H3,(H,26,32).
What are the key properties of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 445.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2486600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).