N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C22H22F3N5O — CID 175895161

IUPACN-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)c2)cc1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)19-11-18(29-30-19)21(31)28-17-3-1-2-15(10-17)20(27-12-13-4-5-13)14-6-8-16(26)9-7-14/h1-3,6-11,13,20,27H,4-5,12,26H2,(H,28,31)(H,29,30)
InChIKeyVHODISOEXBOKDB-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.35
Rot. Bonds7

About N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 175895161) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID175895161
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC NameN-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)c2)cc1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)19-11-18(29-30-19)21(31)28-17-3-1-2-15(10-17)20(27-12-13-4-5-13)14-6-8-16(26)9-7-14/h1-3,6-11,13,20,27H,4-5,12,26H2,(H,28,31)(H,29,30)
InChIKeyVHODISOEXBOKDB-UHFFFAOYSA-N
XLogP4.35
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 175895161) is N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Nc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)c2)cc1.
What is the InChIKey of N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VHODISOEXBOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)19-11-18(29-30-19)21(31)28-17-3-1-2-15(10-17)20(27-12-13-4-5-13)14-6-8-16(26)9-7-14/h1-3,6-11,13,20,27H,4-5,12,26H2,(H,28,31)(H,29,30).
What are the key properties of N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 175895161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).