2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane

C26H34F3N5O2 — CID 143251944

IUPAC2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane
SMILESC=C(CN)NCc1cccc(-n2nccc2C(=O)NCc2ccc(OC)cc2)c1.CC.CC(F)(F)F
InChIInChI=1S/C22H25N5O2.C2H3F3.C2H6/c1-16(13-23)24-15-18-4-3-5-19(12-18)27-21(10-11-26-27)22(28)25-14-17-6-8-20(29-2)9-7-17;1-2(3,4)5;1-2/h3-12,24H,1,13-15,23H2,2H3,(H,25,28);1H3;1-2H3
InChIKeyNALCXPJXYWNEKY-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.97
Rot. Bonds9

About 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane

2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane (PubChem CID 143251944) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane
PubChem CID143251944
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane
SMILESC=C(CN)NCc1cccc(-n2nccc2C(=O)NCc2ccc(OC)cc2)c1.CC.CC(F)(F)F
InChIInChI=1S/C22H25N5O2.C2H3F3.C2H6/c1-16(13-23)24-15-18-4-3-5-19(12-18)27-21(10-11-26-27)22(28)25-14-17-6-8-20(29-2)9-7-17;1-2(3,4)5;1-2/h3-12,24H,1,13-15,23H2,2H3,(H,25,28);1H3;1-2H3
InChIKeyNALCXPJXYWNEKY-UHFFFAOYSA-N
XLogP4.97
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane?
The IUPAC name of 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane (CID 143251944) is 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane.
What is the SMILES notation for 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane?
The canonical SMILES for 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane is C=C(CN)NCc1cccc(-n2nccc2C(=O)NCc2ccc(OC)cc2)c1.CC.CC(F)(F)F.
What is the InChIKey of 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane?
The InChIKey is NALCXPJXYWNEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C2H3F3.C2H6/c1-16(13-23)24-15-18-4-3-5-19(12-18)27-21(10-11-26-27)22(28)25-14-17-6-8-20(29-2)9-7-17;1-2(3,4)5;1-2/h3-12,24H,1,13-15,23H2,2H3,(H,25,28);1H3;1-2H3.
What are the key properties of 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane?
2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane has a molecular weight of 505.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-aminoprop-1-en-2-ylamino)methyl]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 143251944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).