2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide

C17H23N5O3 — CID 95131122

IUPAC2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)Nc1cnn(CC(N)=O)c1
InChIInChI=1S/C17H23N5O3/c1-10-4-12-13(5-17(2,3)6-14(12)25-10)21-16(24)20-11-7-19-22(8-11)9-15(18)23/h4,7-8,13H,5-6,9H2,1-3H3,(H2,18,23)(H2,20,21,24)/t13-/m1/s1
InChIKeyDZYQCXQEUWUVPY-CYBMUJFWSA-N
MW345.40 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide

2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide (PubChem CID 95131122) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
PubChem CID95131122
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)Nc1cnn(CC(N)=O)c1
InChIInChI=1S/C17H23N5O3/c1-10-4-12-13(5-17(2,3)6-14(12)25-10)21-16(24)20-11-7-19-22(8-11)9-15(18)23/h4,7-8,13H,5-6,9H2,1-3H3,(H2,18,23)(H2,20,21,24)/t13-/m1/s1
InChIKeyDZYQCXQEUWUVPY-CYBMUJFWSA-N
XLogP2.11
TPSA115.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
CID 51952021
1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
CID 124617007
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95784260
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid
CID 104569405
2-[4-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95151390
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
(2R)-4-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]morpholine-2,4-dicarboxamide
CID 94397689
N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 136580054
(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
CID 94004654
3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 55844841

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide (CID 95131122) is 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide is Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)Nc1cnn(CC(N)=O)c1.
What is the InChIKey of 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
The InChIKey is DZYQCXQEUWUVPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10-4-12-13(5-17(2,3)6-14(12)25-10)21-16(24)20-11-7-19-22(8-11)9-15(18)23/h4,7-8,13H,5-6,9H2,1-3H3,(H2,18,23)(H2,20,21,24)/t13-/m1/s1.
What are the key properties of 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide?
2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide has a molecular weight of 345.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 95131122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).