[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid

C22H22ClN5O4 — CID 18613459

IUPAC[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3ccnn3C)c2)cc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-27(2)19-11-17(26-22(31)32)16(10-15(19)23)25-21(30)12-20(29)14-6-4-5-13(9-14)18-7-8-24-28(18)3/h4-11,26H,12H2,1-3H3,(H,25,30)(H,31,32)
InChIKeyJUUCWUZGJDRQPB-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.11
Rot. Bonds7

About [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid

[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 18613459) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
PubChem CID18613459
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESCN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3ccnn3C)c2)cc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-27(2)19-11-17(26-22(31)32)16(10-15(19)23)25-21(30)12-20(29)14-6-4-5-13(9-14)18-7-8-24-28(18)3/h4-11,26H,12H2,1-3H3,(H,25,30)(H,31,32)
InChIKeyJUUCWUZGJDRQPB-UHFFFAOYSA-N
XLogP4.11
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(dimethylamino)phenyl]carbamic acid
CID 18613334
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
CID 18613368
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613172
tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86586807
[5-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
3-(2-methylpyrazol-3-yl)benzoate
CID 42556015
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 18613459) is [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid is CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3ccnn3C)c2)cc1Cl.
What is the InChIKey of [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
The InChIKey is JUUCWUZGJDRQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-27(2)19-11-17(26-22(31)32)16(10-15(19)23)25-21(30)12-20(29)14-6-4-5-13(9-14)18-7-8-24-28(18)3/h4-11,26H,12H2,1-3H3,(H,25,30)(H,31,32).
What are the key properties of [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid?
[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 455.90 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 18613459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).