4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one

C21H34N4O2 — CID 56895019

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1nn(CCC(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c(C)c1C
InChIInChI=1S/C21H34N4O2/c1-14(2)19-13-23(10-8-21(27)24(19)12-18-6-7-18)20(26)9-11-25-17(5)15(3)16(4)22-25/h14,18-19H,6-13H2,1-5H3
InChIKeyLIRYXWHYDYEZPH-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.69
Rot. Bonds6

About 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 56895019) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID56895019
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1nn(CCC(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c(C)c1C
InChIInChI=1S/C21H34N4O2/c1-14(2)19-13-23(10-8-21(27)24(19)12-18-6-7-18)20(26)9-11-25-17(5)15(3)16(4)22-25/h14,18-19H,6-13H2,1-5H3
InChIKeyLIRYXWHYDYEZPH-UHFFFAOYSA-N
XLogP2.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one (CID 56895019) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one is Cc1nn(CCC(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c(C)c1C.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is LIRYXWHYDYEZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-14(2)19-13-23(10-8-21(27)24(19)12-18-6-7-18)20(26)9-11-25-17(5)15(3)16(4)22-25/h14,18-19H,6-13H2,1-5H3.
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 374.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56895019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).