N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide

C26H26ClN5O2 — CID 46865210

IUPACN-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nn2c(CC3CCCCC3)nc3c(-c4ccc(Cl)cc4)n[nH]c3c2=O)c1
InChIInChI=1S/C26H26ClN5O2/c1-16-6-5-9-19(14-16)25(33)31-32-21(15-17-7-3-2-4-8-17)28-23-22(29-30-24(23)26(32)34)18-10-12-20(27)13-11-18/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,29,30)(H,31,33)
InChIKeyILLDAVHWKOCNHO-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.26
Rot. Bonds5

About N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide

N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide (PubChem CID 46865210) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
PubChem CID46865210
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC NameN-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nn2c(CC3CCCCC3)nc3c(-c4ccc(Cl)cc4)n[nH]c3c2=O)c1
InChIInChI=1S/C26H26ClN5O2/c1-16-6-5-9-19(14-16)25(33)31-32-21(15-17-7-3-2-4-8-17)28-23-22(29-30-24(23)26(32)34)18-10-12-20(27)13-11-18/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,29,30)(H,31,33)
InChIKeyILLDAVHWKOCNHO-UHFFFAOYSA-N
XLogP5.26
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide (CID 46865210) is N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nn2c(CC3CCCCC3)nc3c(-c4ccc(Cl)cc4)n[nH]c3c2=O)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
The InChIKey is ILLDAVHWKOCNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-16-6-5-9-19(14-16)25(33)31-32-21(15-17-7-3-2-4-8-17)28-23-22(29-30-24(23)26(32)34)18-10-12-20(27)13-11-18/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,29,30)(H,31,33).
What are the key properties of N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide has a molecular weight of 475.98 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide is sourced from PubChem (CID 46865210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).