N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide

C27H25N3O2 — CID 95735054

IUPACN-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide
SMILESCc1c([C@@H](C)NC(=O)CCC(=O)c2ccc3ccc4cccc5ccc2c3c45)cnn1C
InChIInChI=1S/C27H25N3O2/c1-16(23-15-28-30(3)17(23)2)29-25(32)14-13-24(31)21-11-9-20-8-7-18-5-4-6-19-10-12-22(21)27(20)26(18)19/h4-12,15-16H,13-14H2,1-3H3,(H,29,32)/t16-/m1/s1
InChIKeyIVEGUPOSNNDVRD-MRXNPFEDSA-N
MW423.52 g/mol
LogP5.47
Rot. Bonds6

About N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide

N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide (PubChem CID 95735054) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide
PubChem CID95735054
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide
SMILESCc1c([C@@H](C)NC(=O)CCC(=O)c2ccc3ccc4cccc5ccc2c3c45)cnn1C
InChIInChI=1S/C27H25N3O2/c1-16(23-15-28-30(3)17(23)2)29-25(32)14-13-24(31)21-11-9-20-8-7-18-5-4-6-19-10-12-22(21)27(20)26(18)19/h4-12,15-16H,13-14H2,1-3H3,(H,29,32)/t16-/m1/s1
InChIKeyIVEGUPOSNNDVRD-MRXNPFEDSA-N
XLogP5.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 1247509
4-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 43696294
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 124755441
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 19468867
3-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methylbenzamide
CID 78985186
2-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-phenylacetamide;hydrochloride
CID 119293154
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]acetamide
CID 19469013
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 51077850
2-(benzotriazol-1-yl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]acetamide
CID 19468957
2-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 61214245
1-[2-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624217
(3S)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-methyl-5-phenylpentanamide
CID 94800927

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide?
The IUPAC name of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide (CID 95735054) is N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide is Cc1c([C@@H](C)NC(=O)CCC(=O)c2ccc3ccc4cccc5ccc2c3c45)cnn1C.
What is the InChIKey of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide?
The InChIKey is IVEGUPOSNNDVRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-16(23-15-28-30(3)17(23)2)29-25(32)14-13-24(31)21-11-9-20-8-7-18-5-4-6-19-10-12-22(21)27(20)26(18)19/h4-12,15-16H,13-14H2,1-3H3,(H,29,32)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide?
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide has a molecular weight of 423.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-oxo-4-pyren-1-ylbutanamide is sourced from PubChem (CID 95735054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).