3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane

C12H25ClN4 — CID 170601873

IUPAC3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
SMILESCC.CC.CN1CCCn2nc(N)c(Cl)c2C1
InChIInChI=1S/C8H13ClN4.2C2H6/c1-12-3-2-4-13-6(5-12)7(9)8(10)11-13;2*1-2/h2-5H2,1H3,(H2,10,11);2*1-2H3
InChIKeyKPLVWXWLSPNGHG-UHFFFAOYSA-N
MW260.81 g/mol
LogP3.01
Rot. Bonds

About 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane

3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane (PubChem CID 170601873) has the molecular formula C12H25ClN4 and a molecular weight of 260.81 g/mol. Its IUPAC name is 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane.

Molecular Properties

Compound Name3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
PubChem CID170601873
Molecular FormulaC12H25ClN4
Molecular Weight260.81 g/mol
Exact Mass260.18
IUPAC Name3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
SMILESCC.CC.CN1CCCn2nc(N)c(Cl)c2C1
InChIInChI=1S/C8H13ClN4.2C2H6/c1-12-3-2-4-13-6(5-12)7(9)8(10)11-13;2*1-2/h2-5H2,1H3,(H2,10,11);2*1-2H3
InChIKeyKPLVWXWLSPNGHG-UHFFFAOYSA-N
XLogP3.01
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1,5-dimethyl-1H-pyrazol-3-amine
CID 19616929
4-Chloro-1-isopropyl-5-methyl-1H-pyrazol-3-amine
CID 19619856
3-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-amine
CID 164534905
5-Methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
CID 168156810
3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 168942778
3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-amine
CID 169126367
3-Chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
CID 169145497
3-Chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
CID 169145498
3-Chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
CID 169145678
3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 169146011
3-Chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
CID 170223442
3-Methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
CID 170601810

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-amine;ethane?
The IUPAC name of 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane (CID 170601873) is 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane.
What is the SMILES notation for 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane?
The canonical SMILES for 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane is CC.CC.CN1CCCn2nc(N)c(Cl)c2C1.
What is the InChIKey of 3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane?
The InChIKey is KPLVWXWLSPNGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4.2C2H6/c1-12-3-2-4-13-6(5-12)7(9)8(10)11-13;2*1-2/h2-5H2,1H3,(H2,10,11);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-amine;ethane?
3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane has a molecular weight of 260.81 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 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-amine;ethane is sourced from PubChem (CID 170601873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).