(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C18H23N7 — CID 136817387

IUPAC(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1cc2n(n1)C[C@H](CN[C@@H](C)c1ccc(-n3cncn3)cc1)CN2
InChIInChI=1S/C18H23N7/c1-13-7-18-21-9-15(10-24(18)23-13)8-20-14(2)16-3-5-17(6-4-16)25-12-19-11-22-25/h3-7,11-12,14-15,20-21H,8-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyMCQIXSXLJPFZDK-LSDHHAIUSA-N
MW337.43 g/mol
LogP2.16
Rot. Bonds5

About (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 136817387) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID136817387
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1cc2n(n1)C[C@H](CN[C@@H](C)c1ccc(-n3cncn3)cc1)CN2
InChIInChI=1S/C18H23N7/c1-13-7-18-21-9-15(10-24(18)23-13)8-20-14(2)16-3-5-17(6-4-16)25-12-19-11-22-25/h3-7,11-12,14-15,20-21H,8-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyMCQIXSXLJPFZDK-LSDHHAIUSA-N
XLogP2.16
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine with MolForge

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Related Compounds

(1R)-1-(2,4-dimethoxyphenyl)-N-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905493
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 119109317
(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-phenyl-2-pyrrolidin-1-ylethanamine
CID 136817395
1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
CID 136713497
(1S)-1-(4-methoxyphenyl)-2-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]ethanol
CID 136857245
(1R)-1-(4-methoxyphenyl)-2-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]ethanol
CID 136857243
1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 136905515
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136716904
(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905535
(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol
CID 136696918
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]methanamine
CID 136877397

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 136817387) is (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is Cc1cc2n(n1)C[C@H](CN[C@@H](C)c1ccc(-n3cncn3)cc1)CN2.
What is the InChIKey of (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is MCQIXSXLJPFZDK-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N7/c1-13-7-18-21-9-15(10-24(18)23-13)8-20-14(2)16-3-5-17(6-4-16)25-12-19-11-22-25/h3-7,11-12,14-15,20-21H,8-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 337.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 136817387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).