N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H28ClN5O2 — CID 155883352

IUPACN-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnn(C(C)C)c3)N2)c1
InChIInChI=1S/C21H28ClN5O2/c1-12(2)21(29)23-9-14-5-6-17(22)16(7-14)20-25-18(8-19(28)26-20)15-10-24-27(11-15)13(3)4/h5-7,10-13,18,20,25H,8-9H2,1-4H3,(H,23,29)(H,26,28)
InChIKeyHCOIYZYSFAAPDZ-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.24
Rot. Bonds6

About N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883352) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883352
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnn(C(C)C)c3)N2)c1
InChIInChI=1S/C21H28ClN5O2/c1-12(2)21(29)23-9-14-5-6-17(22)16(7-14)20-25-18(8-19(28)26-20)15-10-24-27(11-15)13(3)4/h5-7,10-13,18,20,25H,8-9H2,1-4H3,(H,23,29)(H,26,28)
InChIKeyHCOIYZYSFAAPDZ-UHFFFAOYSA-N
XLogP3.24
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883352) is N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnn(C(C)C)c3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is HCOIYZYSFAAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-12(2)21(29)23-9-14-5-6-17(22)16(7-14)20-25-18(8-19(28)26-20)15-10-24-27(11-15)13(3)4/h5-7,10-13,18,20,25H,8-9H2,1-4H3,(H,23,29)(H,26,28).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 417.94 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).