1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine

C17H18ClN5 — CID 29105838

IUPAC1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESC[C@H]1CCCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN5/c1-12-4-3-7-22(10-12)16-15-9-21-23(17(15)20-11-19-16)14-6-2-5-13(18)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3/t12-/m0/s1
InChIKeyJVPKVQJPHXIXRL-LBPRGKRZSA-N
MW327.82 g/mol
LogP3.71
Rot. Bonds2

About 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine

1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 29105838) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID29105838
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESC[C@H]1CCCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN5/c1-12-4-3-7-22(10-12)16-15-9-21-23(17(15)20-11-19-16)14-6-2-5-13(18)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3/t12-/m0/s1
InChIKeyJVPKVQJPHXIXRL-LBPRGKRZSA-N
XLogP3.71
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 41106071
methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 108773360
(2S,6S)-4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 7205606
1-(2,5-dimethylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 26841838
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(3-methylpiperidin-1-yl)pyrimidine
CID 112863132
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole
CID 108772797
4-(3,5-dimethylpiperidin-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 3756032
4-[4-(benzenesulfonyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidine
CID 108784407
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]quinoxaline
CID 108776833
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 29105838) is 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine is C[C@H]1CCCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is JVPKVQJPHXIXRL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-12-4-3-7-22(10-12)16-15-9-21-23(17(15)20-11-19-16)14-6-2-5-13(18)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3/t12-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 327.82 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 29105838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).