3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride

C18H23ClN4O3 — CID 154897119

IUPAC3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride
SMILESCl.O=C(CCc1ccc2c(c1)OCO2)NCc1cc2n(n1)CCCNC2
InChIInChI=1S/C18H22N4O3.ClH/c23-18(5-3-13-2-4-16-17(8-13)25-12-24-16)20-10-14-9-15-11-19-6-1-7-22(15)21-14;/h2,4,8-9,19H,1,3,5-7,10-12H2,(H,20,23);1H
InChIKeyPWIDWVXDQPCJAA-UHFFFAOYSA-N
MW378.86 g/mol
LogP1.78
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride

3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride (PubChem CID 154897119) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride
PubChem CID154897119
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride
SMILESCl.O=C(CCc1ccc2c(c1)OCO2)NCc1cc2n(n1)CCCNC2
InChIInChI=1S/C18H22N4O3.ClH/c23-18(5-3-13-2-4-16-17(8-13)25-12-24-16)20-10-14-9-15-11-19-6-1-7-22(15)21-14;/h2,4,8-9,19H,1,3,5-7,10-12H2,(H,20,23);1H
InChIKeyPWIDWVXDQPCJAA-UHFFFAOYSA-N
XLogP1.78
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
CID 154894179
3-(1,3-benzodioxol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
CID 56884666
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013
3-(1,3-benzodioxol-5-yl)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]propanamide
CID 55976385
3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 47015276
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(1,3-benzodioxol-5-yl)-N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 110426511
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;dihydrochloride
CID 154893788
3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride (CID 154897119) is 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride is Cl.O=C(CCc1ccc2c(c1)OCO2)NCc1cc2n(n1)CCCNC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride?
The InChIKey is PWIDWVXDQPCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c23-18(5-3-13-2-4-16-17(8-13)25-12-24-16)20-10-14-9-15-11-19-6-1-7-22(15)21-14;/h2,4,8-9,19H,1,3,5-7,10-12H2,(H,20,23);1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride?
3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 154897119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).