1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide

C21H26N4O2 — CID 154875571

IUPAC1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide
SMILESC=CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc(C)n(C(C)(C)C)n1
InChIInChI=1S/C21H26N4O2/c1-6-18(26)23-19-15-10-8-7-9-14(15)12-16(19)22-20(27)17-11-13(2)25(24-17)21(3,4)5/h6-11,16,19H,1,12H2,2-5H3,(H,22,27)(H,23,26)/t16-,19-/m1/s1
InChIKeyFSAIVPSPSJZPBS-VQIMIIECSA-N
MW366.47 g/mol
LogP2.64
Rot. Bonds4

About 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide

1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide (PubChem CID 154875571) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide
PubChem CID154875571
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide
SMILESC=CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc(C)n(C(C)(C)C)n1
InChIInChI=1S/C21H26N4O2/c1-6-18(26)23-19-15-10-8-7-9-14(15)12-16(19)22-20(27)17-11-13(2)25(24-17)21(3,4)5/h6-11,16,19H,1,12H2,2-5H3,(H,22,27)(H,23,26)/t16-,19-/m1/s1
InChIKeyFSAIVPSPSJZPBS-VQIMIIECSA-N
XLogP2.64
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]chromene-2-carboxamide
CID 154870964
1-(2-methoxyphenyl)-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]cyclopropane-1-carboxamide
CID 154870946
1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide
CID 124621011
5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 69275035
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide
CID 94035417
N-(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 162747128
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methylpyrazole-3-carboxamide
CID 103862965
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-imidazol-1-yl-4-methylbenzamide
CID 141366489
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-imidazol-1-yl-4-methylbenzamide
CID 141366491
1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide
CID 154875707
6-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide
CID 103816930

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide (CID 154875571) is 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide is C=CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc(C)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide?
The InChIKey is FSAIVPSPSJZPBS-VQIMIIECSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-6-18(26)23-19-15-10-8-7-9-14(15)12-16(19)22-20(27)17-11-13(2)25(24-17)21(3,4)5/h6-11,16,19H,1,12H2,2-5H3,(H,22,27)(H,23,26)/t16-,19-/m1/s1.
What are the key properties of 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide?
1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154875571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).