(2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

C26H31ClN6O3 — CID 138715401

IUPAC(2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H31ClN6O3/c1-2-28-25-11-24-23(13-29-25)26(17-12-30-32(14-17)15-20(35)16-34)31-33(24)19-6-8-21(9-7-19)36-22-5-3-4-18(27)10-22/h3-5,10-14,19-21,34-35H,2,6-9,15-16H2,1H3,(H,28,29)/t19?,20-,21?/m1/s1
InChIKeyLDAFODNGYQXJCN-NYLDSWQDSA-N
MW511.03 g/mol
LogP4.30
Rot. Bonds9

About (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 138715401) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID138715401
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name(2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H31ClN6O3/c1-2-28-25-11-24-23(13-29-25)26(17-12-30-32(14-17)15-20(35)16-34)31-33(24)19-6-8-21(9-7-19)36-22-5-3-4-18(27)10-22/h3-5,10-14,19-21,34-35H,2,6-9,15-16H2,1H3,(H,28,29)/t19?,20-,21?/m1/s1
InChIKeyLDAFODNGYQXJCN-NYLDSWQDSA-N
XLogP4.30
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 138715401) is (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is CCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is LDAFODNGYQXJCN-NYLDSWQDSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-2-28-25-11-24-23(13-29-25)26(17-12-30-32(14-17)15-20(35)16-34)31-33(24)19-6-8-21(9-7-19)36-22-5-3-4-18(27)10-22/h3-5,10-14,19-21,34-35H,2,6-9,15-16H2,1H3,(H,28,29)/t19?,20-,21?/m1/s1.
What are the key properties of (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 511.03 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 138715401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).