5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide

C25H28FN5O3 — CID 146757010

IUPAC5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H28FN5O3/c1-14-3-8-19(26)11-20(14)25(33)29-12-16-4-6-17(7-5-16)22-21(24(28)32)23(27)31(30-22)15(2)18-9-10-34-13-18/h3-8,11,15,18H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyROOZCQXCBJNKAN-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.21
Rot. Bonds7

About 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide

5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 146757010) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
PubChem CID146757010
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H28FN5O3/c1-14-3-8-19(26)11-20(14)25(33)29-12-16-4-6-17(7-5-16)22-21(24(28)32)23(27)31(30-22)15(2)18-9-10-34-13-18/h3-8,11,15,18H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyROOZCQXCBJNKAN-UHFFFAOYSA-N
XLogP3.21
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide (CID 146757010) is 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is ROOZCQXCBJNKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-14-3-8-19(26)11-20(14)25(33)29-12-16-4-6-17(7-5-16)22-21(24(28)32)23(27)31(30-22)15(2)18-9-10-34-13-18/h3-8,11,15,18H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 146757010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).