N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide

C25H30ClN5O3 — CID 75973983

IUPACN-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESCCN1NC(C)C2C1C(=O)N(CCc1ccccc1)C(=O)N2CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN5O3/c1-3-31-23-22(17(2)28-31)30(16-21(32)27-15-19-9-11-20(26)12-10-19)25(34)29(24(23)33)14-13-18-7-5-4-6-8-18/h4-12,17,22-23,28H,3,13-16H2,1-2H3,(H,27,32)
InChIKeyFXAMAZFRVCTJBU-UHFFFAOYSA-N
MW484.00 g/mol
LogP2.43
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 75973983) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide
PubChem CID75973983
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESCCN1NC(C)C2C1C(=O)N(CCc1ccccc1)C(=O)N2CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN5O3/c1-3-31-23-22(17(2)28-31)30(16-21(32)27-15-19-9-11-20(26)12-10-19)25(34)29(24(23)33)14-13-18-7-5-4-6-8-18/h4-12,17,22-23,28H,3,13-16H2,1-2H3,(H,27,32)
InChIKeyFXAMAZFRVCTJBU-UHFFFAOYSA-N
XLogP2.43
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide (CID 75973983) is N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide is CCN1NC(C)C2C1C(=O)N(CCc1ccccc1)C(=O)N2CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is FXAMAZFRVCTJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-3-31-23-22(17(2)28-31)30(16-21(32)27-15-19-9-11-20(26)12-10-19)25(34)29(24(23)33)14-13-18-7-5-4-6-8-18/h4-12,17,22-23,28H,3,13-16H2,1-2H3,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 484.00 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 75973983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).