4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C25H25N5O3 — CID 118172657

IUPAC4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2cccc(C(C)O)c2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12
InChIInChI=1S/C25H25N5O3/c1-14-23(15(2)30(29-14)13-17-7-6-8-18(11-17)16(3)31)28-25(33)20-12-22(24(26)32)27-21-10-5-4-9-19(20)21/h4-12,16,31H,13H2,1-3H3,(H2,26,32)(H,28,33)
InChIKeyYYEMLDDPAIJWOO-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.50
Rot. Bonds6

About 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172657) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172657
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2cccc(C(C)O)c2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12
InChIInChI=1S/C25H25N5O3/c1-14-23(15(2)30(29-14)13-17-7-6-8-18(11-17)16(3)31)28-25(33)20-12-22(24(26)32)27-21-10-5-4-9-19(20)21/h4-12,16,31H,13H2,1-3H3,(H2,26,32)(H,28,33)
InChIKeyYYEMLDDPAIJWOO-UHFFFAOYSA-N
XLogP3.50
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
2-N-[3,5-dimethyl-1-[(3-methylsulfonylphenyl)methyl]pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172240
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 123968266
4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191390
4-N-[1-[4-(4-fluorophenyl)butan-2-yl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171535
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126561241

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172657) is 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(Cc2cccc(C(C)O)c2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12.
What is the InChIKey of 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is YYEMLDDPAIJWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14-23(15(2)30(29-14)13-17-7-6-8-18(11-17)16(3)31)28-25(33)20-12-22(24(26)32)27-21-10-5-4-9-19(20)21/h4-12,16,31H,13H2,1-3H3,(H2,26,32)(H,28,33).
What are the key properties of 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).