methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate

C17H23ClN4O3 — CID 168853582

IUPACmethyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
SMILESCCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C17H23ClN4O3/c1-4-9-22-15-12(10-19-22)13(18)20-14(21-15)11-5-7-17(25-3,8-6-11)16(23)24-2/h10-11H,4-9H2,1-3H3
InChIKeyMQPGOLSZYFKZJE-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate

methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853582) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
PubChem CID168853582
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Namemethyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
SMILESCCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21
InChIInChI=1S/C17H23ClN4O3/c1-4-9-22-15-12(10-19-22)13(18)20-14(21-15)11-5-7-17(25-3,8-6-11)16(23)24-2/h10-11H,4-9H2,1-3H3
InChIKeyMQPGOLSZYFKZJE-UHFFFAOYSA-N
XLogP3.11
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate with MolForge

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Related Compounds

Methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853517
Methyl 4-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853543
Methyl 4-[4-chloro-1-(2,2-difluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853587
Methyl 4-[4-chloro-1-(3,3-difluorocyclobutyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853612
Methyl 4-[4-chloro-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 170040430
Ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
CID 89449433
Methyl 4-[4-chloro-1-(cyclopropylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 163720675
Methyl 4-(4-chloro-1-ethylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
CID 168853515
Methyl 4-(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate
CID 168853533
Methyl 4-[4-chloro-1-(2-methoxyethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853538
Methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853539
Methyl 4-[4-chloro-1-(trideuteriomethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853560

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate (CID 168853582) is methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate is CCCn1ncc2c(Cl)nc(C3CCC(OC)(C(=O)OC)CC3)nc21.
What is the InChIKey of methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
The InChIKey is MQPGOLSZYFKZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-4-9-22-15-12(10-19-22)13(18)20-14(21-15)11-5-7-17(25-3,8-6-11)16(23)24-2/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate?
methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-1-propylpyrazolo[5,4-d]pyrimidin-6-yl)-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).