4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C21H28ClN3O6S — CID 11317737

IUPAC4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3C[C@H](OC)O[C@@H](C(C)C)C3)c2Cl)c1=O
InChIInChI=1S/C21H28ClN3O6S/c1-6-25-21(27)14(9-23-25)20(26)13-7-8-16(32(5,28)29)19(18(13)22)24-10-15(12(2)3)31-17(11-24)30-4/h7-9,12,15,17,23H,6,10-11H2,1-5H3/t15-,17-/m1/s1
InChIKeyBKVRZHUABFVGJL-NVXWUHKLSA-N
MW485.99 g/mol
LogP2.32
Rot. Bonds7

About 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11317737) has the molecular formula C21H28ClN3O6S and a molecular weight of 485.99 g/mol. Its IUPAC name is 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11317737
Molecular FormulaC21H28ClN3O6S
Molecular Weight485.99 g/mol
Exact Mass485.14
IUPAC Name4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3C[C@H](OC)O[C@@H](C(C)C)C3)c2Cl)c1=O
InChIInChI=1S/C21H28ClN3O6S/c1-6-25-21(27)14(9-23-25)20(26)13-7-8-16(32(5,28)29)19(18(13)22)24-10-15(12(2)3)31-17(11-24)30-4/h7-9,12,15,17,23H,6,10-11H2,1-5H3/t15-,17-/m1/s1
InChIKeyBKVRZHUABFVGJL-NVXWUHKLSA-N
XLogP2.32
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11317737) is 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3C[C@H](OC)O[C@@H](C(C)C)C3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is BKVRZHUABFVGJL-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H28ClN3O6S/c1-6-25-21(27)14(9-23-25)20(26)13-7-8-16(32(5,28)29)19(18(13)22)24-10-15(12(2)3)31-17(11-24)30-4/h7-9,12,15,17,23H,6,10-11H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 485.99 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-[(2R,6S)-2-methoxy-6-propan-2-ylmorpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11317737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).