3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide

C21H21ClN4O5 — CID 135445187

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCNC(=O)[C@@H](C)NC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21ClN4O5/c1-10(20(29)23-2)24-21(30)19-17(11-4-6-12(31-3)7-5-11)18(25-26-19)13-8-14(22)16(28)9-15(13)27/h4-10,27-28H,1-3H3,(H,23,29)(H,24,30)(H,25,26)/t10-/m1/s1
InChIKeyPCSIXTKDPLYWRT-SNVBAGLBSA-N
MW444.88 g/mol
LogP2.68
Rot. Bonds6

About 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 135445187) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID135445187
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCNC(=O)[C@@H](C)NC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H21ClN4O5/c1-10(20(29)23-2)24-21(30)19-17(11-4-6-12(31-3)7-5-11)18(25-26-19)13-8-14(22)16(28)9-15(13)27/h4-10,27-28H,1-3H3,(H,23,29)(H,24,30)(H,25,26)/t10-/m1/s1
InChIKeyPCSIXTKDPLYWRT-SNVBAGLBSA-N
XLogP2.68
TPSA136.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
CID 142960194
3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 142960204
3-(2,4-dihydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 142259912
3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749920
4-chloro-6-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol;methoxymethane
CID 158450650
5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-fluoroethyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 143528322
N-[5-(5-chloro-2,4-dihydroxyphenyl)-1,2-oxazol-4-yl]-4-methoxybenzamide
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2-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]-N-methylpropanamide
CID 54950564
2-chloro-N-[(2S)-1-[4-(difluoromethoxy)-3-(4-methoxyphenyl)anilino]-1-oxopropan-2-yl]benzamide
CID 24576064
2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 56523907
3-(4-chlorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 45030575
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-methoxyphenol
CID 1416432

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide (CID 135445187) is 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide is CNC(=O)[C@@H](C)NC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is PCSIXTKDPLYWRT-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-10(20(29)23-2)24-21(30)19-17(11-4-6-12(31-3)7-5-11)18(25-26-19)13-8-14(22)16(28)9-15(13)27/h4-10,27-28H,1-3H3,(H,23,29)(H,24,30)(H,25,26)/t10-/m1/s1.
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 2.68, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135445187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).