N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide

C29H27N5O2S — CID 136605106

IUPACN-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H27N5O2S/c1-2-10-22-17-27(35)32-29(30-22)34-26(19-24(33-34)25-15-9-16-37-25)31-28(36)18-23(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-9,11-17,19,23H,2,10,18H2,1H3,(H,31,36)(H,30,32,35)
InChIKeyHNRBBMUSTSJUFD-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.80
Rot. Bonds9

About N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide

N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide (PubChem CID 136605106) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide
PubChem CID136605106
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC NameN-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H27N5O2S/c1-2-10-22-17-27(35)32-29(30-22)34-26(19-24(33-34)25-15-9-16-37-25)31-28(36)18-23(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-9,11-17,19,23H,2,10,18H2,1H3,(H,31,36)(H,30,32,35)
InChIKeyHNRBBMUSTSJUFD-UHFFFAOYSA-N
XLogP5.80
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide (CID 136605106) is N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide is CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide?
The InChIKey is HNRBBMUSTSJUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-2-10-22-17-27(35)32-29(30-22)34-26(19-24(33-34)25-15-9-16-37-25)31-28(36)18-23(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-9,11-17,19,23H,2,10,18H2,1H3,(H,31,36)(H,30,32,35).
What are the key properties of N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide?
N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide has a molecular weight of 509.64 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 136605106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).