[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate

C22H25Cl2N5O2 — CID 122446721

IUPAC[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1cc(-c2nnc(NC3CCCC3)c3cc(Cl)c(Cl)cc23)cn1
InChIInChI=1S/C22H25Cl2N5O2/c1-22(2,3)10-19(30)31-29-12-13(11-25-29)20-15-8-17(23)18(24)9-16(15)21(28-27-20)26-14-6-4-5-7-14/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,26,28)
InChIKeyVAMCOMAVVYDCNT-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.55
Rot. Bonds5

About [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate

[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate (PubChem CID 122446721) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate
PubChem CID122446721
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC Name[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1cc(-c2nnc(NC3CCCC3)c3cc(Cl)c(Cl)cc23)cn1
InChIInChI=1S/C22H25Cl2N5O2/c1-22(2,3)10-19(30)31-29-12-13(11-25-29)20-15-8-17(23)18(24)9-16(15)21(28-27-20)26-14-6-4-5-7-14/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,26,28)
InChIKeyVAMCOMAVVYDCNT-UHFFFAOYSA-N
XLogP5.55
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl]-N-ethylacetamide
CID 122446675
N-[2-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl]ethyl]acetamide
CID 140855869
1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one
CID 122446711
2-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-methylphosphanylpropane-1,3-diol
CID 153359092
N-[4-[[4-[[7-methoxy-4-(4-methoxyphenyl)phthalazin-1-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;dihydrochloride
CID 69213082
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
3,5,6-trichloro-N-cyclopentylpyridin-2-amine
CID 102750169
2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146472884
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
2-chloro-N-cyclopentyl-6,7-dimethoxyquinazolin-4-amine
CID 22692592

Frequently Asked Questions

What is the IUPAC name of [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate (CID 122446721) is [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)On1cc(-c2nnc(NC3CCCC3)c3cc(Cl)c(Cl)cc23)cn1.
What is the InChIKey of [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate?
The InChIKey is VAMCOMAVVYDCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2/c1-22(2,3)10-19(30)31-29-12-13(11-25-29)20-15-8-17(23)18(24)9-16(15)21(28-27-20)26-14-6-4-5-7-14/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,26,28).
What are the key properties of [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate?
[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate has a molecular weight of 462.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]pyrazol-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 122446721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).