N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide

C16H18F3N5O — CID 167973951

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide
SMILESNCc1cc(NC(=O)c2cc(C3CCNC3)[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)11-3-9(7-20)4-12(5-11)22-15(25)14-6-13(23-24-14)10-1-2-21-8-10/h3-6,10,21H,1-2,7-8,20H2,(H,22,25)(H,23,24)
InChIKeyNTAIFXUOCGRCTE-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.22
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide (PubChem CID 167973951) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide
PubChem CID167973951
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide
SMILESNCc1cc(NC(=O)c2cc(C3CCNC3)[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)11-3-9(7-20)4-12(5-11)22-15(25)14-6-13(23-24-14)10-1-2-21-8-10/h3-6,10,21H,1-2,7-8,20H2,(H,22,25)(H,23,24)
InChIKeyNTAIFXUOCGRCTE-UHFFFAOYSA-N
XLogP2.22
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[4-(2-hydroxycyclohexyl)oxyphenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 120603285
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-oxopiperidine-4-carboxamide
CID 120604551
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 120605549
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 125120352
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 120604735
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 166379719
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120604998
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 120604991

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide (CID 167973951) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide is NCc1cc(NC(=O)c2cc(C3CCNC3)[nH]n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide?
The InChIKey is NTAIFXUOCGRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c17-16(18,19)11-3-9(7-20)4-12(5-11)22-15(25)14-6-13(23-24-14)10-1-2-21-8-10/h3-6,10,21H,1-2,7-8,20H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide has a molecular weight of 353.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 167973951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).