N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine

C12H19ClN4 — CID 169145704

IUPACN-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine
SMILESCN1CCCn2nc(CNC3CC3)c(Cl)c2C1
InChIInChI=1S/C12H19ClN4/c1-16-5-2-6-17-11(8-16)12(13)10(15-17)7-14-9-3-4-9/h9,14H,2-8H2,1H3
InChIKeyIUPSUSCQJRYZRD-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.62
Rot. Bonds3

About N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine

N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine (PubChem CID 169145704) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine
PubChem CID169145704
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC NameN-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine
SMILESCN1CCCn2nc(CNC3CC3)c(Cl)c2C1
InChIInChI=1S/C12H19ClN4/c1-16-5-2-6-17-11(8-16)12(13)10(15-17)7-14-9-3-4-9/h9,14H,2-8H2,1H3
InChIKeyIUPSUSCQJRYZRD-UHFFFAOYSA-N
XLogP1.62
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
[4-Chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
CID 59826472
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2,2-difluoro-N,N-dimethylethenamine
CID 178966044
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 65857950
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 65868505
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine
CID 105935816
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327336
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113327422
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-2-amine
CID 114130580
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158900
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158918
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 115406613

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine (CID 169145704) is N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine is CN1CCCn2nc(CNC3CC3)c(Cl)c2C1.
What is the InChIKey of N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine?
The InChIKey is IUPSUSCQJRYZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-16-5-2-6-17-11(8-16)12(13)10(15-17)7-14-9-3-4-9/h9,14H,2-8H2,1H3.
What are the key properties of N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine?
N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine has a molecular weight of 254.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 169145704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).