trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride

C12H15Cl2N3 — CID 170910890

IUPACtrans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H13N3.2ClH/c13-12-6-11(12)9-7-14-15(8-9)10-4-2-1-3-5-10;;/h1-5,7-8,11-12H,6,13H2;2*1H/t11-,12+;;/m0../s1
InChIKeyLFVJPKKCQJECQG-UVDYRLMLSA-N
MW272.18 g/mol
LogP2.53
Rot. Bonds2

About trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride

trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride (PubChem CID 170910890) has the molecular formula C12H15Cl2N3 and a molecular weight of 272.18 g/mol. Its IUPAC name is trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
PubChem CID170910890
Molecular FormulaC12H15Cl2N3
Molecular Weight272.18 g/mol
Exact Mass271.06
IUPAC Nametrans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H13N3.2ClH/c13-12-6-11(12)9-7-14-15(8-9)10-4-2-1-3-5-10;;/h1-5,7-8,11-12H,6,13H2;2*1H/t11-,12+;;/m0../s1
InChIKeyLFVJPKKCQJECQG-UVDYRLMLSA-N
XLogP2.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(bromomethyl)cyclopropyl]-1-phenylpyrazole
CID 81350650
N-[[2-(1-phenylpyrazol-4-yl)cyclopropyl]methyl]propan-2-amine
CID 62708561
4-(4-methylpyrrolidin-2-yl)-1-phenylpyrazole
CID 64687894
1-methyl-5-(1-phenylpyrazol-4-yl)-4,5-dihydroimidazol-2-amine
CID 79510472
2-(cyclobutylmethyl)-1-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]guanidine
CID 120663100
1-methyl-N-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 122095776
(5S)-3-bromo-5-(1-phenylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole
CID 58126784
4-amino-5-(1-phenylpyrazol-4-yl)-5H-1,3-oxazol-2-one
CID 114239573
5-(1-phenylpyrazol-4-yl)-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 79498550
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 66008582
5-methyl-N-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]-1H-pyrazole-4-carboxamide
CID 167850947
(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone
CID 154855029

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride?
The IUPAC name of trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride (CID 170910890) is trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride.
What is the SMILES notation for trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride?
The canonical SMILES for trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride is Cl.Cl.N[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1.
What is the InChIKey of trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride?
The InChIKey is LFVJPKKCQJECQG-UVDYRLMLSA-N. The full InChI is InChI=1S/C12H13N3.2ClH/c13-12-6-11(12)9-7-14-15(8-9)10-4-2-1-3-5-10;;/h1-5,7-8,11-12H,6,13H2;2*1H/t11-,12+;;/m0../s1.
What are the key properties of trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride?
trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride has a molecular weight of 272.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride is sourced from PubChem (CID 170910890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).