(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate

C18H17ClN4O2 — CID 71887778

IUPAC(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate
SMILESCc1nccc(C(=O)OCc2c(C)nn(Cc3ccccc3)c2Cl)n1
InChIInChI=1S/C18H17ClN4O2/c1-12-15(11-25-18(24)16-8-9-20-13(2)21-16)17(19)23(22-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyDVWMWMZRRATLPD-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.35
Rot. Bonds5

About (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate

(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate (PubChem CID 71887778) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate
PubChem CID71887778
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate
SMILESCc1nccc(C(=O)OCc2c(C)nn(Cc3ccccc3)c2Cl)n1
InChIInChI=1S/C18H17ClN4O2/c1-12-15(11-25-18(24)16-8-9-20-13(2)21-16)17(19)23(22-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyDVWMWMZRRATLPD-UHFFFAOYSA-N
XLogP3.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate?
The IUPAC name of (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate (CID 71887778) is (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate.
What is the SMILES notation for (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate?
The canonical SMILES for (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate is Cc1nccc(C(=O)OCc2c(C)nn(Cc3ccccc3)c2Cl)n1.
What is the InChIKey of (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate?
The InChIKey is DVWMWMZRRATLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12-15(11-25-18(24)16-8-9-20-13(2)21-16)17(19)23(22-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3.
What are the key properties of (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate?
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 71887778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).