(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine

C15H18ClFN4 — CID 136905535

IUPAC(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESC[C@@H](NC[C@H]1CNc2ccnn2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN4/c1-10(12-2-3-14(17)13(16)6-12)18-7-11-8-19-15-4-5-20-21(15)9-11/h2-6,10-11,18-19H,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyIHHCAAIKXOCMNA-MNOVXSKESA-N
MW308.79 g/mol
LogP3.07
Rot. Bonds4

About (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine

(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (PubChem CID 136905535) has the molecular formula C15H18ClFN4 and a molecular weight of 308.79 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
PubChem CID136905535
Molecular FormulaC15H18ClFN4
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESC[C@@H](NC[C@H]1CNc2ccnn2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFN4/c1-10(12-2-3-14(17)13(16)6-12)18-7-11-8-19-15-4-5-20-21(15)9-11/h2-6,10-11,18-19H,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyIHHCAAIKXOCMNA-MNOVXSKESA-N
XLogP3.07
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methyl]ethanamine
CID 97020620
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
CID 115638957
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
1-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]methanamine
CID 136905429
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
(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
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 113350594

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (CID 136905535) is (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is C[C@@H](NC[C@H]1CNc2ccnn2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The InChIKey is IHHCAAIKXOCMNA-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18ClFN4/c1-10(12-2-3-14(17)13(16)6-12)18-7-11-8-19-15-4-5-20-21(15)9-11/h2-6,10-11,18-19H,7-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine has a molecular weight of 308.79 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is sourced from PubChem (CID 136905535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).