4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one

C19H30N4O2 — CID 56881166

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCCc2cn[nH]c2)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H30N4O2/c1-14(2)17-13-22(9-8-19(25)23(17)12-15-6-7-15)18(24)5-3-4-16-10-20-21-11-16/h10-11,14-15,17H,3-9,12-13H2,1-2H3,(H,20,21)
InChIKeyLOWUEZYJVXKIQF-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.23
Rot. Bonds7

About 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one (PubChem CID 56881166) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one
PubChem CID56881166
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCCc2cn[nH]c2)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H30N4O2/c1-14(2)17-13-22(9-8-19(25)23(17)12-15-6-7-15)18(24)5-3-4-16-10-20-21-11-16/h10-11,14-15,17H,3-9,12-13H2,1-2H3,(H,20,21)
InChIKeyLOWUEZYJVXKIQF-UHFFFAOYSA-N
XLogP2.23
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one (CID 56881166) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one is CC(C)C1CN(C(=O)CCCc2cn[nH]c2)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one?
The InChIKey is LOWUEZYJVXKIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)17-13-22(9-8-19(25)23(17)12-15-6-7-15)18(24)5-3-4-16-10-20-21-11-16/h10-11,14-15,17H,3-9,12-13H2,1-2H3,(H,20,21).
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one has a molecular weight of 346.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56881166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).