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

C17H28N6 — CID 56885551

IUPACN-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine
SMILESCN(CCCc1cnn(C)c1)Cc1cc2n(n1)CCCN(C)C2
InChIInChI=1S/C17H28N6/c1-20(7-4-6-15-11-18-22(3)12-15)13-16-10-17-14-21(2)8-5-9-23(17)19-16/h10-12H,4-9,13-14H2,1-3H3
InChIKeyQPRTVMDVTPGEPC-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.52
Rot. Bonds6

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

N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine (PubChem CID 56885551) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine
PubChem CID56885551
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC NameN-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine
SMILESCN(CCCc1cnn(C)c1)Cc1cc2n(n1)CCCN(C)C2
InChIInChI=1S/C17H28N6/c1-20(7-4-6-15-11-18-22(3)12-15)13-16-10-17-14-21(2)8-5-9-23(17)19-16/h10-12H,4-9,13-14H2,1-3H3
InChIKeyQPRTVMDVTPGEPC-UHFFFAOYSA-N
XLogP1.52
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-(1-methylpyrazol-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propan-1-amine
CID 56900857
N-methyl-3-(1-methylpyrazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propan-1-amine
CID 56908442
N-({5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
CID 70704519
N'-({5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea
CID 70784763
1-[[1-Methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 90719298
4-Methyl-1-propan-2-yl-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole
CID 137437952
5-[[4-(4-Fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 146504420
3-(1,1-Difluoroethyl)-5-[(4-ethylpyrazol-1-yl)methyl]-1-methylpyrazole
CID 170363017
1-Methyl-5-[1-(2-methyl-4-propan-2-ylpyrazol-2-ium-1-yl)propan-2-yl]-3-(trifluoromethyl)pyrazole
CID 170386321
{[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]methyl}({[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]methyl})amine
CID 122167669
[(1-ethyl-5-fluoro-1H-pyrazol-4-yl)methyl]({[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]methyl})amine
CID 122169183
5-[(4-Cyclobutylpyrazol-1-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole
CID 138052445

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine?
The IUPAC name of N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine (CID 56885551) is N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine is CN(CCCc1cnn(C)c1)Cc1cc2n(n1)CCCN(C)C2.
What is the InChIKey of N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine?
The InChIKey is QPRTVMDVTPGEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-20(7-4-6-15-11-18-22(3)12-15)13-16-10-17-14-21(2)8-5-9-23(17)19-16/h10-12H,4-9,13-14H2,1-3H3.
What are the key properties of N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine?
N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine has a molecular weight of 316.45 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methylpyrazol-4-yl)-N-[(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 56885551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).