N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H26F3N5O2 — CID 46880003

IUPACN-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC2CCNC2)c1
InChIInChI=1S/C24H26F3N5O2/c1-34-21-8-3-2-6-17(21)14-30-23(33)20-12-22(24(25,26)27)31-32(20)19-7-4-5-16(11-19)13-29-18-9-10-28-15-18/h2-8,11-12,18,28-29H,9-10,13-15H2,1H3,(H,30,33)
InChIKeyMTFSICMATXENLK-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.28
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880003) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880003
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC2CCNC2)c1
InChIInChI=1S/C24H26F3N5O2/c1-34-21-8-3-2-6-17(21)14-30-23(33)20-12-22(24(25,26)27)31-32(20)19-7-4-5-16(11-19)13-29-18-9-10-28-15-18/h2-8,11-12,18,28-29H,9-10,13-15H2,1H3,(H,30,33)
InChIKeyMTFSICMATXENLK-UHFFFAOYSA-N
XLogP3.28
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880003) is N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC2CCNC2)c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MTFSICMATXENLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-34-21-8-3-2-6-17(21)14-30-23(33)20-12-22(24(25,26)27)31-32(20)19-7-4-5-16(11-19)13-29-18-9-10-28-15-18/h2-8,11-12,18,28-29H,9-10,13-15H2,1H3,(H,30,33).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-[3-[(pyrrolidin-3-ylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).