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

C18H22N6 — CID 136905556

IUPAC2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESc1cnn(-c2ccc(CCNC[C@@H]3CNc4ccnn4C3)cc2)c1
InChIInChI=1S/C18H22N6/c1-8-21-23(11-1)17-4-2-15(3-5-17)6-9-19-12-16-13-20-18-7-10-22-24(18)14-16/h1-5,7-8,10-11,16,19-20H,6,9,12-14H2/t16-/m1/s1
InChIKeyKTYMOXJRSHBDNH-MRXNPFEDSA-N
MW322.42 g/mol
LogP1.94
Rot. Bonds6

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

2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (PubChem CID 136905556) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
PubChem CID136905556
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESc1cnn(-c2ccc(CCNC[C@@H]3CNc4ccnn4C3)cc2)c1
InChIInChI=1S/C18H22N6/c1-8-21-23(11-1)17-4-2-15(3-5-17)6-9-19-12-16-13-20-18-7-10-22-24(18)14-16/h1-5,7-8,10-11,16,19-20H,6,9,12-14H2/t16-/m1/s1
InChIKeyKTYMOXJRSHBDNH-MRXNPFEDSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905595
(2R)-2-[(4-fluorophenyl)methyl]-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol
CID 136905251
N-ethyl-N-[3-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propyl]methanesulfonamide
CID 136905414
1-[4-(2-cyclohexylethyl)phenyl]pyrazole
CID 91400581
3-hydroxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 110895552
trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153839
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
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-one
CID 136905508
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863922
1-prop-2-enyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 47140200
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
CID 136905334

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The IUPAC name of 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (CID 136905556) is 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is c1cnn(-c2ccc(CCNC[C@@H]3CNc4ccnn4C3)cc2)c1.
What is the InChIKey of 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The InChIKey is KTYMOXJRSHBDNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N6/c1-8-21-23(11-1)17-4-2-15(3-5-17)6-9-19-12-16-13-20-18-7-10-22-24(18)14-16/h1-5,7-8,10-11,16,19-20H,6,9,12-14H2/t16-/m1/s1.
What are the key properties of 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine has a molecular weight of 322.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrazol-1-ylphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is sourced from PubChem (CID 136905556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).