ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate

C21H28BrN5O3 — CID 164542878

IUPACethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate
SMILESC#N.CC.COC(=O)c1ccc(Nc2nn(C3CCCCC3)cc2C(N)=O)cc1Br
InChIInChI=1S/C18H21BrN4O3.C2H6.CHN/c1-26-18(25)13-8-7-11(9-15(13)19)21-17-14(16(20)24)10-23(22-17)12-5-3-2-4-6-12;2*1-2/h7-10,12H,2-6H2,1H3,(H2,20,24)(H,21,22);1-2H3;1H
InChIKeyNQJWZISSQQKQFU-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.95
Rot. Bonds5

About ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate

ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate (PubChem CID 164542878) has the molecular formula C21H28BrN5O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate
PubChem CID164542878
Molecular FormulaC21H28BrN5O3
Molecular Weight478.39 g/mol
Exact Mass477.14
IUPAC Nameethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate
SMILESC#N.CC.COC(=O)c1ccc(Nc2nn(C3CCCCC3)cc2C(N)=O)cc1Br
InChIInChI=1S/C18H21BrN4O3.C2H6.CHN/c1-26-18(25)13-8-7-11(9-15(13)19)21-17-14(16(20)24)10-23(22-17)12-5-3-2-4-6-12;2*1-2/h7-10,12H,2-6H2,1H3,(H2,20,24)(H,21,22);1-2H3;1H
InChIKeyNQJWZISSQQKQFU-UHFFFAOYSA-N
XLogP4.95
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423
CID 164542967
CID 164542967
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 130284606
methyl 5-[[4-carbamoyl-1-[(2S)-2-cyanocyclopentyl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 164800619
3-[(7-chloroquinolin-3-yl)amino]-1-cyclohexylpyrazole-4-carboxamide
CID 130284430
methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]pyridine-2-carboxylate
CID 123450387
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
CID 167120892
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942

Frequently Asked Questions

What is the IUPAC name of ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate?
The IUPAC name of ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate (CID 164542878) is ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate.
What is the SMILES notation for ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate?
The canonical SMILES for ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate is C#N.CC.COC(=O)c1ccc(Nc2nn(C3CCCCC3)cc2C(N)=O)cc1Br.
What is the InChIKey of ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate?
The InChIKey is NQJWZISSQQKQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3.C2H6.CHN/c1-26-18(25)13-8-7-11(9-15(13)19)21-17-14(16(20)24)10-23(22-17)12-5-3-2-4-6-12;2*1-2/h7-10,12H,2-6H2,1H3,(H2,20,24)(H,21,22);1-2H3;1H.
What are the key properties of ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate?
ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate has a molecular weight of 478.39 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate is sourced from PubChem (CID 164542878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).