(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C20H24ClN5O2S — CID 161042557

IUPAC(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(Cl)cc(COC(=O)N2CCCn3nc(CNC4=NCCS4)cc3C2)c1
InChIInChI=1S/C20H24ClN5O2S/c1-14-7-15(9-16(21)8-14)13-28-20(27)25-4-2-5-26-18(12-25)10-17(24-26)11-23-19-22-3-6-29-19/h7-10H,2-6,11-13H2,1H3,(H,22,23)
InChIKeyUBBLCTMNJVDNAF-UHFFFAOYSA-N
MW433.97 g/mol
LogP3.58
Rot. Bonds4

About (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 161042557) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID161042557
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(Cl)cc(COC(=O)N2CCCn3nc(CNC4=NCCS4)cc3C2)c1
InChIInChI=1S/C20H24ClN5O2S/c1-14-7-15(9-16(21)8-14)13-28-20(27)25-4-2-5-26-18(12-25)10-17(24-26)11-23-19-22-3-6-29-19/h7-10H,2-6,11-13H2,1H3,(H,22,23)
InChIKeyUBBLCTMNJVDNAF-UHFFFAOYSA-N
XLogP3.58
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-chloro-5-methylphenyl)methyl 2-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158854736
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
(3,5-dimethylphenyl)methyl 2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160850932
(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
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504
3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 158667245
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460564
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
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 163916492

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 161042557) is (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(Cl)cc(COC(=O)N2CCCn3nc(CNC4=NCCS4)cc3C2)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is UBBLCTMNJVDNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-14-7-15(9-16(21)8-14)13-28-20(27)25-4-2-5-26-18(12-25)10-17(24-26)11-23-19-22-3-6-29-19/h7-10H,2-6,11-13H2,1H3,(H,22,23).
What are the key properties of (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 433.97 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 161042557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).