N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine

C18H22N6 — CID 136755501

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
SMILESc1ccc(Cn2cc(CNC[C@@H]3CNc4ccnn4C3)cn2)cc1
InChIInChI=1S/C18H22N6/c1-2-4-15(5-3-1)12-23-13-17(11-22-23)9-19-8-16-10-20-18-6-7-21-24(18)14-16/h1-7,11,13,16,19-20H,8-10,12,14H2/t16-/m1/s1
InChIKeyLTDHECWOOHRTHD-MRXNPFEDSA-N
MW322.42 g/mol
LogP1.96
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine

N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine (PubChem CID 136755501) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
PubChem CID136755501
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
SMILESc1ccc(Cn2cc(CNC[C@@H]3CNc4ccnn4C3)cn2)cc1
InChIInChI=1S/C18H22N6/c1-2-4-15(5-3-1)12-23-13-17(11-22-23)9-19-8-16-10-20-18-6-7-21-24(18)14-16/h1-7,11,13,16,19-20H,8-10,12,14H2/t16-/m1/s1
InChIKeyLTDHECWOOHRTHD-MRXNPFEDSA-N
XLogP1.96
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136877602
N-[(1-benzylpyrazol-4-yl)methyl]-1-(thian-4-yl)methanamine
CID 115626030
N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136718027
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
N-[(1-benzylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
CID 95758654
N-[(1-benzylpyrazol-4-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415339
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
1-(1-benzylpyrazol-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51086173
1-[[(1-benzylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 63933915
4-[(1-benzylpyrazol-4-yl)methylamino]pyrrolidin-2-one
CID 106183548
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857456

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine (CID 136755501) is N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine is c1ccc(Cn2cc(CNC[C@@H]3CNc4ccnn4C3)cn2)cc1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The InChIKey is LTDHECWOOHRTHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N6/c1-2-4-15(5-3-1)12-23-13-17(11-22-23)9-19-8-16-10-20-18-6-7-21-24(18)14-16/h1-7,11,13,16,19-20H,8-10,12,14H2/t16-/m1/s1.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine has a molecular weight of 322.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine is sourced from PubChem (CID 136755501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).