3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C23H24F3N5O4 — CID 71295825

IUPAC3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc(NC(=O)Nc2cccc(C(=O)NC(C)C)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O2.C2HF3O2/c1-13(2)23-20(27)16-5-4-6-18(11-16)25-21(28)24-17-9-7-15(8-10-17)19-12-22-26-14(19)3;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,22,26)(H,23,27)(H2,24,25,28);(H,6,7)
InChIKeyYEFPTIRPEUMVMK-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.80
Rot. Bonds5

About 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 71295825) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID71295825
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Name3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc(NC(=O)Nc2cccc(C(=O)NC(C)C)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O2.C2HF3O2/c1-13(2)23-20(27)16-5-4-6-18(11-16)25-21(28)24-17-9-7-15(8-10-17)19-12-22-26-14(19)3;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,22,26)(H,23,27)(H2,24,25,28);(H,6,7)
InChIKeyYEFPTIRPEUMVMK-UHFFFAOYSA-N
XLogP4.80
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 68567906
3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 71295823
(2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 117075904
3-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17197361
N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 117076402
3-[(4-phenylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197336
N-propan-2-yl-3-(2,2,3,3-tetrafluoropropanoylamino)benzamide
CID 103732776
1-[4-(difluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-[3-(5-methyl-1H-pyrazol-4-yl)phenyl]urea
CID 143225051
3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 117077893
3-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197365
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833466

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 71295825) is 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1ccc(NC(=O)Nc2cccc(C(=O)NC(C)C)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YEFPTIRPEUMVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C2HF3O2/c1-13(2)23-20(27)16-5-4-6-18(11-16)25-21(28)24-17-9-7-15(8-10-17)19-12-22-26-14(19)3;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,22,26)(H,23,27)(H2,24,25,28);(H,6,7).
What are the key properties of 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).