N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

C27H29N3O3 — CID 24532850

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)c(=O)oc2c1
InChIInChI=1S/C27H29N3O3/c1-17-10-11-22-18(2)23(27(32)33-25(22)14-17)12-13-26(31)28-15-24-19(3)29-30(20(24)4)16-21-8-6-5-7-9-21/h5-11,14H,12-13,15-16H2,1-4H3,(H,28,31)
InChIKeyFCZKDSPMPJDBDH-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.52
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (PubChem CID 24532850) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
PubChem CID24532850
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)c(=O)oc2c1
InChIInChI=1S/C27H29N3O3/c1-17-10-11-22-18(2)23(27(32)33-25(22)14-17)12-13-26(31)28-15-24-19(3)29-30(20(24)4)16-21-8-6-5-7-9-21/h5-11,14H,12-13,15-16H2,1-4H3,(H,28,31)
InChIKeyFCZKDSPMPJDBDH-UHFFFAOYSA-N
XLogP4.52
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
CID 24532348
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17499817
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 24549586
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 18105229
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16598979
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 8944686
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16598980

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (CID 24532850) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is Cc1ccc2c(C)c(CCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)c(=O)oc2c1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The InChIKey is FCZKDSPMPJDBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17-10-11-22-18(2)23(27(32)33-25(22)14-17)12-13-26(31)28-15-24-19(3)29-30(20(24)4)16-21-8-6-5-7-9-21/h5-11,14H,12-13,15-16H2,1-4H3,(H,28,31).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide has a molecular weight of 443.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 24532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).