methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate

C27H28N6O2 — CID 165044666

IUPACmethyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cnc(-c4cnn(C)c4Cc4cncc(C(C)C)n4)cn3)cc2)CC1
InChIInChI=1S/C27H28N6O2/c1-17(2)22-14-28-12-20(32-22)11-25-21(13-31-33(25)3)24-16-29-23(15-30-24)18-5-7-19(8-6-18)27(9-10-27)26(34)35-4/h5-8,12-17H,9-11H2,1-4H3
InChIKeyORSQRNAEMSTARY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.25
Rot. Bonds7

About methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 165044666) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID165044666
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Namemethyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cnc(-c4cnn(C)c4Cc4cncc(C(C)C)n4)cn3)cc2)CC1
InChIInChI=1S/C27H28N6O2/c1-17(2)22-14-28-12-20(32-22)11-25-21(13-31-33(25)3)24-16-29-23(15-30-24)18-5-7-19(8-6-18)27(9-10-27)26(34)35-4/h5-8,12-17H,9-11H2,1-4H3
InChIKeyORSQRNAEMSTARY-UHFFFAOYSA-N
XLogP4.25
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate (CID 165044666) is methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cnc(-c4cnn(C)c4Cc4cncc(C(C)C)n4)cn3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is ORSQRNAEMSTARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17(2)22-14-28-12-20(32-22)11-25-21(13-31-33(25)3)24-16-29-23(15-30-24)18-5-7-19(8-6-18)27(9-10-27)26(34)35-4/h5-8,12-17H,9-11H2,1-4H3.
What are the key properties of methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[5-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrazin-2-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 165044666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).