1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid

C24H29ClN4O5 — CID 144720751

IUPAC1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCCc1cc(Cl)cc(COC(=O)N2CCCn3nc(C(=O)N4CCCC(C(=O)O)C4)cc3C2)c1
InChIInChI=1S/C24H29ClN4O5/c1-2-16-9-17(11-19(25)10-16)15-34-24(33)28-7-4-8-29-20(14-28)12-21(26-29)22(30)27-6-3-5-18(13-27)23(31)32/h9-12,18H,2-8,13-15H2,1H3,(H,31,32)
InChIKeyFURFDSPNBQFZSW-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.58
Rot. Bonds5

About 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid

1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 144720751) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID144720751
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC Name1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCCc1cc(Cl)cc(COC(=O)N2CCCn3nc(C(=O)N4CCCC(C(=O)O)C4)cc3C2)c1
InChIInChI=1S/C24H29ClN4O5/c1-2-16-9-17(11-19(25)10-16)15-34-24(33)28-7-4-8-29-20(14-28)12-21(26-29)22(30)27-6-3-5-18(13-27)23(31)32/h9-12,18H,2-8,13-15H2,1H3,(H,31,32)
InChIKeyFURFDSPNBQFZSW-UHFFFAOYSA-N
XLogP3.58
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(3-cyanopiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700421
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-cyano-4-methylpiperazine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700418
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700508
(3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 161194951
1-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208357
1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208356
1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50985271
(3,5-dimethylphenyl)methyl 2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160850932

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid (CID 144720751) is 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid is CCc1cc(Cl)cc(COC(=O)N2CCCn3nc(C(=O)N4CCCC(C(=O)O)C4)cc3C2)c1.
What is the InChIKey of 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is FURFDSPNBQFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-2-16-9-17(11-19(25)10-16)15-34-24(33)28-7-4-8-29-20(14-28)12-21(26-29)22(30)27-6-3-5-18(13-27)23(31)32/h9-12,18H,2-8,13-15H2,1H3,(H,31,32).
What are the key properties of 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid?
1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 488.97 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chloro-5-ethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 144720751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).