1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea

C19H26N4O2 — CID 97245202

IUPAC1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc([C@H](CO)NC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)cn1
InChIInChI=1S/C19H26N4O2/c1-19(2)9-8-16(14-6-4-5-7-15(14)19)21-18(25)22-17(12-24)13-10-20-23(3)11-13/h4-7,10-11,16-17,24H,8-9,12H2,1-3H3,(H2,21,22,25)/t16-,17+/m1/s1
InChIKeyAKAXOXFLNGJHRS-SJORKVTESA-N
MW342.44 g/mol
LogP2.57
Rot. Bonds4

About 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 97245202) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID97245202
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc([C@H](CO)NC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)cn1
InChIInChI=1S/C19H26N4O2/c1-19(2)9-8-16(14-6-4-5-7-15(14)19)21-18(25)22-17(12-24)13-10-20-23(3)11-13/h4-7,10-11,16-17,24H,8-9,12H2,1-3H3,(H2,21,22,25)/t16-,17+/m1/s1
InChIKeyAKAXOXFLNGJHRS-SJORKVTESA-N
XLogP2.57
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 97245202) is 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea is Cn1cc([C@H](CO)NC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)cn1.
What is the InChIKey of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is AKAXOXFLNGJHRS-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N4O2/c1-19(2)9-8-16(14-6-4-5-7-15(14)19)21-18(25)22-17(12-24)13-10-20-23(3)11-13/h4-7,10-11,16-17,24H,8-9,12H2,1-3H3,(H2,21,22,25)/t16-,17+/m1/s1.
What are the key properties of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 342.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97245202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).