N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C20H27N5O3 — CID 50984025

IUPACN-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1
InChIInChI=1S/C20H27N5O3/c1-14-16(6-4-7-18(14)26)20(28)24-9-5-10-25-15(13-24)12-17(22-25)19(27)21-8-11-23(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3,(H,21,27)
InChIKeyLMKKXZGVFDGKCS-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.23
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50984025) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50984025
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1
InChIInChI=1S/C20H27N5O3/c1-14-16(6-4-7-18(14)26)20(28)24-9-5-10-25-15(13-24)12-17(22-25)19(27)21-8-11-23(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3,(H,21,27)
InChIKeyLMKKXZGVFDGKCS-UHFFFAOYSA-N
XLogP1.23
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50984025) is N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1c(O)cccc1C(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is LMKKXZGVFDGKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14-16(6-4-7-18(14)26)20(28)24-9-5-10-25-15(13-24)12-17(22-25)19(27)21-8-11-23(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3,(H,21,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50984025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).