4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole

C18H26N6 — CID 98507020

IUPAC4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole
SMILESCc1cnn(C2CN(C/C=C\CN3CC(n4cc(C)cn4)C3)C2)c1
InChIInChI=1S/C18H26N6/c1-15-7-19-23(9-15)17-11-21(12-17)5-3-4-6-22-13-18(14-22)24-10-16(2)8-20-24/h3-4,7-10,17-18H,5-6,11-14H2,1-2H3/b4-3-
InChIKeyMRYXNDOSRRZFPT-ARJAWSKDSA-N
MW326.45 g/mol
LogP1.67
Rot. Bonds6

About 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole

4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole (PubChem CID 98507020) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole.

Molecular Properties

Compound Name4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole
PubChem CID98507020
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole
SMILESCc1cnn(C2CN(C/C=C\CN3CC(n4cc(C)cn4)C3)C2)c1
InChIInChI=1S/C18H26N6/c1-15-7-19-23(9-15)17-11-21(12-17)5-3-4-6-22-13-18(14-22)24-10-16(2)8-20-24/h3-4,7-10,17-18H,5-6,11-14H2,1-2H3/b4-3-
InChIKeyMRYXNDOSRRZFPT-ARJAWSKDSA-N
XLogP1.67
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole?
The IUPAC name of 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole (CID 98507020) is 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole.
What is the SMILES notation for 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole?
The canonical SMILES for 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole is Cc1cnn(C2CN(C/C=C\CN3CC(n4cc(C)cn4)C3)C2)c1.
What is the InChIKey of 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole?
The InChIKey is MRYXNDOSRRZFPT-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H26N6/c1-15-7-19-23(9-15)17-11-21(12-17)5-3-4-6-22-13-18(14-22)24-10-16(2)8-20-24/h3-4,7-10,17-18H,5-6,11-14H2,1-2H3/b4-3-.
What are the key properties of 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole?
4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole has a molecular weight of 326.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-[(Z)-4-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]but-2-enyl]azetidin-3-yl]pyrazole is sourced from PubChem (CID 98507020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).