ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate

C19H22FN5O4 — CID 154933987

IUPACethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2COCCC2C#N)nc1NC1C=CC(F)=NC(OC)=C1
InChIInChI=1S/C19H22FN5O4/c1-3-29-19(26)14-10-25(15-11-28-7-6-12(15)9-21)24-18(14)22-13-4-5-16(20)23-17(8-13)27-2/h4-5,8,10,12-13,15H,3,6-7,11H2,1-2H3,(H,22,24)
InChIKeyBPSNCOMEVGILJH-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.37
Rot. Bonds6

About ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate

ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate (PubChem CID 154933987) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate
PubChem CID154933987
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Nameethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2COCCC2C#N)nc1NC1C=CC(F)=NC(OC)=C1
InChIInChI=1S/C19H22FN5O4/c1-3-29-19(26)14-10-25(15-11-28-7-6-12(15)9-21)24-18(14)22-13-4-5-16(20)23-17(8-13)27-2/h4-5,8,10,12-13,15H,3,6-7,11H2,1-2H3,(H,22,24)
InChIKeyBPSNCOMEVGILJH-UHFFFAOYSA-N
XLogP2.37
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate with MolForge

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Related Compounds

1-(4-cyanooxan-3-yl)-3-methylpyrazole-4-carboxamide
CID 154933810
ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate
CID 154933809
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid
CID 155254944
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
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
CID 164800589
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate (CID 154933987) is ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cn(C2COCCC2C#N)nc1NC1C=CC(F)=NC(OC)=C1.
What is the InChIKey of ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate?
The InChIKey is BPSNCOMEVGILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-3-29-19(26)14-10-25(15-11-28-7-6-12(15)9-21)24-18(14)22-13-4-5-16(20)23-17(8-13)27-2/h4-5,8,10,12-13,15H,3,6-7,11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate?
ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 154933987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).