(3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid

C16H25N3O4 — CID 125150361

IUPAC(3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCOC[C@H]2C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-10(2)12-8-11(17-19(12)16(3,4)5)14(20)18-6-7-23-9-13(18)15(21)22/h8,10,13H,6-7,9H2,1-5H3,(H,21,22)/t13-/m0/s1
InChIKeyDAGZCUKHGBDQNT-ZDUSSCGKSA-N
MW323.39 g/mol
LogP1.69
Rot. Bonds3

About (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid

(3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid (PubChem CID 125150361) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid
PubChem CID125150361
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCOC[C@H]2C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-10(2)12-8-11(17-19(12)16(3,4)5)14(20)18-6-7-23-9-13(18)15(21)22/h8,10,13H,6-7,9H2,1-5H3,(H,21,22)/t13-/m0/s1
InChIKeyDAGZCUKHGBDQNT-ZDUSSCGKSA-N
XLogP1.69
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)morpholine-3-carboxylic acid
CID 136551289
4-(5-ethyl-1H-pyrazole-3-carbonyl)morpholine-3-carboxylic acid
CID 119216376
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
4-(3,6-dimethylpyridazine-4-carbonyl)morpholine-3-carboxylic acid
CID 113439193
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
(3R)-4-(2,5-dimethylfuran-3-carbonyl)morpholine-3-carboxylic acid
CID 124513696
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
(3R)-4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125153701
1-tert-butyl-N-(4-hydroxycyclohexyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 110895136
4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
CID 119216119
(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133250
4-(1-benzyl-6-oxopyridazine-3-carbonyl)morpholine-3-carboxylic acid
CID 154743508

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid (CID 125150361) is (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid is CC(C)c1cc(C(=O)N2CCOC[C@H]2C(=O)O)nn1C(C)(C)C.
What is the InChIKey of (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is DAGZCUKHGBDQNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(2)12-8-11(17-19(12)16(3,4)5)14(20)18-6-7-23-9-13(18)15(21)22/h8,10,13H,6-7,9H2,1-5H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid?
(3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 125150361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).