3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide

C21H27N3O3 — CID 110213406

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
SMILESCc1n[nH]c(C)c1CCC(=O)NC1CC2(CCOCC2)Oc2ccccc21
InChIInChI=1S/C21H27N3O3/c1-14-16(15(2)24-23-14)7-8-20(25)22-18-13-21(9-11-26-12-10-21)27-19-6-4-3-5-17(18)19/h3-6,18H,7-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyKGKKJIBZBSQIQT-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.15
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide (PubChem CID 110213406) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
PubChem CID110213406
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
SMILESCc1n[nH]c(C)c1CCC(=O)NC1CC2(CCOCC2)Oc2ccccc21
InChIInChI=1S/C21H27N3O3/c1-14-16(15(2)24-23-14)7-8-20(25)22-18-13-21(9-11-26-12-10-21)27-19-6-4-3-5-17(18)19/h3-6,18H,7-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyKGKKJIBZBSQIQT-UHFFFAOYSA-N
XLogP3.15
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-1,2-oxazol-5-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
CID 110213401
4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide
CID 110213487
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylpropanamide;hydrochloride
CID 119341948
2-(2,4-dioxopyrimidin-1-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylacetamide
CID 110213408
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
3-(2,4-dichlorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
CID 133225052
2-(4-ethylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133224868
3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
CID 166262470
N-(1'-acetylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 131654224
1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 137148253
1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 137148252

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide (CID 110213406) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide is Cc1n[nH]c(C)c1CCC(=O)NC1CC2(CCOCC2)Oc2ccccc21.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide?
The InChIKey is KGKKJIBZBSQIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-16(15(2)24-23-14)7-8-20(25)22-18-13-21(9-11-26-12-10-21)27-19-6-4-3-5-17(18)19/h3-6,18H,7-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide has a molecular weight of 369.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide is sourced from PubChem (CID 110213406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).