(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane

C18H34ClN5O — CID 176920857

IUPAC(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane
SMILESCC.CC.CN1CCN(C(=O)c2nn3c(c2Cl)CN(C)CCC3)CC1
InChIInChI=1S/C14H22ClN5O.2C2H6/c1-17-6-8-19(9-7-17)14(21)13-12(15)11-10-18(2)4-3-5-20(11)16-13;2*1-2/h3-10H2,1-2H3;2*1-2H3
InChIKeyICDFHLJCQSSZFQ-UHFFFAOYSA-N
MW371.96 g/mol
LogP2.81
Rot. Bonds1

About (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane

(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane (PubChem CID 176920857) has the molecular formula C18H34ClN5O and a molecular weight of 371.96 g/mol. Its IUPAC name is (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane.

Molecular Properties

Compound Name(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane
PubChem CID176920857
Molecular FormulaC18H34ClN5O
Molecular Weight371.96 g/mol
Exact Mass371.25
IUPAC Name(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane
SMILESCC.CC.CN1CCN(C(=O)c2nn3c(c2Cl)CN(C)CCC3)CC1
InChIInChI=1S/C14H22ClN5O.2C2H6/c1-17-6-8-19(9-7-17)14(21)13-12(15)11-10-18(2)4-3-5-20(11)16-13;2*1-2/h3-10H2,1-2H3;2*1-2H3
InChIKeyICDFHLJCQSSZFQ-UHFFFAOYSA-N
XLogP2.81
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.96
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 169145873
(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane
CID 178025444
(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-morpholin-4-ylmethanone
CID 176704421
tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622351
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959655
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-pyrrolidin-1-ylmethanone
CID 91959647
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane
CID 176704347
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
[5-(cyclopentylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 97389072
3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 158667245

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane?
The IUPAC name of (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane (CID 176920857) is (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane.
What is the SMILES notation for (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane?
The canonical SMILES for (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane is CC.CC.CN1CCN(C(=O)c2nn3c(c2Cl)CN(C)CCC3)CC1.
What is the InChIKey of (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane?
The InChIKey is ICDFHLJCQSSZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O.2C2H6/c1-17-6-8-19(9-7-17)14(21)13-12(15)11-10-18(2)4-3-5-20(11)16-13;2*1-2/h3-10H2,1-2H3;2*1-2H3.
What are the key properties of (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane?
(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane has a molecular weight of 371.96 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane is sourced from PubChem (CID 176920857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).