(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

C21H27ClN6O2 — CID 158854736

IUPAC(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
SMILESCc1cc(Cl)cc(COC(=O)N2CCCn3nc(C(C)NC4=NCCN4)cc3C2)c1
InChIInChI=1S/C21H27ClN6O2/c1-14-8-16(10-17(22)9-14)13-30-21(29)27-6-3-7-28-18(12-27)11-19(26-28)15(2)25-20-23-4-5-24-20/h8-11,15H,3-7,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyIZXBGKHEGVAJPB-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.00
Rot. Bonds4

About (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

(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 (PubChem CID 158854736) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158854736
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name(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
SMILESCc1cc(Cl)cc(COC(=O)N2CCCn3nc(C(C)NC4=NCCN4)cc3C2)c1
InChIInChI=1S/C21H27ClN6O2/c1-14-8-16(10-17(22)9-14)13-30-21(29)27-6-3-7-28-18(12-27)11-19(26-28)15(2)25-20-23-4-5-24-20/h8-11,15H,3-7,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyIZXBGKHEGVAJPB-UHFFFAOYSA-N
XLogP3.00
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Cl)cc(COC(=O)N2CCCn3nc(C(C)NC4=NCCN4)cc3C2)c1.
What is the InChIKey of (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?
The InChIKey is IZXBGKHEGVAJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-14-8-16(10-17(22)9-14)13-30-21(29)27-6-3-7-28-18(12-27)11-19(26-28)15(2)25-20-23-4-5-24-20/h8-11,15H,3-7,12-13H2,1-2H3,(H2,23,24,25).
What are the key properties of (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?
(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 has a molecular weight of 430.94 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158854736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).