acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate

C26H32N4O4 — CID 18415837

IUPACacetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate
SMILESCC(=O)O.CCN(CC)CC(C)OC(=O)Nc1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C24H28N4O2.C2H4O2/c1-4-28(5-2)15-16(3)30-24(29)25-19-12-10-17(11-13-19)22-21-14-18-8-6-7-9-20(18)23(21)27-26-22;1-2(3)4/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,29)(H,26,27);1H3,(H,3,4)
InChIKeyVOVSHAQJXATVCI-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.02
Rot. Bonds7

About acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate

acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate (PubChem CID 18415837) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nameacetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate
PubChem CID18415837
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Nameacetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate
SMILESCC(=O)O.CCN(CC)CC(C)OC(=O)Nc1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C24H28N4O2.C2H4O2/c1-4-28(5-2)15-16(3)30-24(29)25-19-12-10-17(11-13-19)22-21-14-18-8-6-7-9-20(18)23(21)27-26-22;1-2(3)4/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,29)(H,26,27);1H3,(H,3,4)
InChIKeyVOVSHAQJXATVCI-UHFFFAOYSA-N
XLogP5.02
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate?
The IUPAC name of acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate (CID 18415837) is acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate.
What is the SMILES notation for acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate?
The canonical SMILES for acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate is CC(=O)O.CCN(CC)CC(C)OC(=O)Nc1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1.
What is the InChIKey of acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate?
The InChIKey is VOVSHAQJXATVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2H4O2/c1-4-28(5-2)15-16(3)30-24(29)25-19-12-10-17(11-13-19)22-21-14-18-8-6-7-9-20(18)23(21)27-26-22;1-2(3)4/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,29)(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate?
acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(diethylamino)propan-2-yl N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]carbamate is sourced from PubChem (CID 18415837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).