(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

C20H17ClN4O4 — CID 35492628

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1c(C)oc2ncn(C)c(=O)c12
InChIInChI=1S/C20H17ClN4O4/c1-11-14(17(21)25(23-11)13-7-5-4-6-8-13)9-28-20(27)15-12(2)29-18-16(15)19(26)24(3)10-22-18/h4-8,10H,9H2,1-3H3
InChIKeyUYEUSTWEIAEAEU-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.34
Rot. Bonds4

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 35492628) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID35492628
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1c(C)oc2ncn(C)c(=O)c12
InChIInChI=1S/C20H17ClN4O4/c1-11-14(17(21)25(23-11)13-7-5-4-6-8-13)9-28-20(27)15-12(2)29-18-16(15)19(26)24(3)10-22-18/h4-8,10H,9H2,1-3H3
InChIKeyUYEUSTWEIAEAEU-UHFFFAOYSA-N
XLogP3.34
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 35492628) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1c(C)oc2ncn(C)c(=O)c12.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UYEUSTWEIAEAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-11-14(17(21)25(23-11)13-7-5-4-6-8-13)9-28-20(27)15-12(2)29-18-16(15)19(26)24(3)10-22-18/h4-8,10H,9H2,1-3H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 35492628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).