N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide

C19H16ClN3O4 — CID 135749916

IUPACN-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIInChI=1S/C19H16ClN3O4/c1-10(24)12-4-2-11(3-5-12)8-21-19(27)14-9-22-23-18(14)13-6-15(20)17(26)7-16(13)25/h2-7,9,25-26H,8H2,1H3,(H,21,27)(H,22,23)
InChIKeyXFAJZTNGOIDMNK-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.27
Rot. Bonds5

About N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide

N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 135749916) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
PubChem CID135749916
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC NameN-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIInChI=1S/C19H16ClN3O4/c1-10(24)12-4-2-11(3-5-12)8-21-19(27)14-9-22-23-18(14)13-6-15(20)17(26)7-16(13)25/h2-7,9,25-26H,8H2,1H3,(H,21,27)(H,22,23)
InChIKeyXFAJZTNGOIDMNK-UHFFFAOYSA-N
XLogP3.27
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 4369536
N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
CID 5287469
N-[4-(Aminosulfonyl)benzyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
CID 5287470
N-Isopropyl-3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135507483
3-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749917
N-({4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl}methyl)-1-methylpiperidine-3-carboxamide
CID 135749918
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749921
4-(4-{[bis(2-hydroxyethyl)amino]methyl}phenyl)-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749923
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749925
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2-methoxyethyl)amino]methyl}phenyl)-1H-pyrazole-5-carboxamide
CID 135749928
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-1H-pyrazole-5-carboxamide
CID 135749931
3-(5-chloro-2,4-dihydroxyphenyl)-N-phenyl-1H-pyrazole-4-carboxamide
CID 135401036

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide (CID 135749916) is N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide is CC(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is XFAJZTNGOIDMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-10(24)12-4-2-11(3-5-12)8-21-19(27)14-9-22-23-18(14)13-6-15(20)17(26)7-16(13)25/h2-7,9,25-26H,8H2,1H3,(H,21,27)(H,22,23).
What are the key properties of N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide?
N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)methyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 135749916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).