3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide

C20H22FN5O2 — CID 145112248

IUPAC3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(F)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C20H22FN5O2/c1-3-13-9-12(8-11(2)17(13)27)10-23-19-16(18(22)28)20(26-25-19)24-15-6-4-14(21)5-7-15/h4-9,27H,3,10H2,1-2H3,(H2,22,28)(H3,23,24,25,26)
InChIKeyBAXIKGAOWBEVJO-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.58
Rot. Bonds7

About 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide

3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (PubChem CID 145112248) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
PubChem CID145112248
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(F)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C20H22FN5O2/c1-3-13-9-12(8-11(2)17(13)27)10-23-19-16(18(22)28)20(26-25-19)24-15-6-4-14(21)5-7-15/h4-9,27H,3,10H2,1-2H3,(H2,22,28)(H3,23,24,25,26)
InChIKeyBAXIKGAOWBEVJO-UHFFFAOYSA-N
XLogP3.58
TPSA116.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
CID 121410180
5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 132388543
5-[(2,6-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765270
5-[4-[(3-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765306
5-(3-chloro-4-fluoroanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815915
5-[4-(4-fluoroanilino)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815935
5-[4-[(4-fluorobenzoyl)amino]anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89815938
5-(4-fluoroanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820476
5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820491
3-[(3,4-difluorophenyl)methylamino]-5-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 89820522
3-[(4-hydroxyphenyl)methylamino]-5-[4-[[4-(trifluoromethyl)benzoyl]amino]anilino]-1H-pyrazole-4-carboxamide
CID 89903524
5-((4-hydroxy-3,5-dimethylbenzyl)amino)-3-((4-(4-(trifluoromethyl)benzamido)phenyl)amino)-1H-pyrazole-4-carboxamide
CID 121410147

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (CID 145112248) is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(F)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is BAXIKGAOWBEVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-3-13-9-12(8-11(2)17(13)27)10-23-19-16(18(22)28)20(26-25-19)24-15-6-4-14(21)5-7-15/h4-9,27H,3,10H2,1-2H3,(H2,22,28)(H3,23,24,25,26).
What are the key properties of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).