4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane

C21H36N4O2 — CID 162272307

IUPAC4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane
SMILESC.Cc1n[nH]c(C)c1CCC(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C20H32N4O2.CH4/c1-13(2)18-12-23(10-9-20(26)24(18)11-16-5-6-16)19(25)8-7-17-14(3)21-22-15(17)4;/h13,16,18H,5-12H2,1-4H3,(H,21,22);1H4
InChIKeyCYKGBUHCDVKRFQ-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.09
Rot. Bonds6

About 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane

4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane (PubChem CID 162272307) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane
PubChem CID162272307
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane
SMILESC.Cc1n[nH]c(C)c1CCC(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C20H32N4O2.CH4/c1-13(2)18-12-23(10-9-20(26)24(18)11-16-5-6-16)19(25)8-7-17-14(3)21-22-15(17)4;/h13,16,18H,5-12H2,1-4H3,(H,21,22);1H4
InChIKeyCYKGBUHCDVKRFQ-UHFFFAOYSA-N
XLogP3.09
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane?
The IUPAC name of 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane (CID 162272307) is 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane?
The canonical SMILES for 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane is C.Cc1n[nH]c(C)c1CCC(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane?
The InChIKey is CYKGBUHCDVKRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.CH4/c1-13(2)18-12-23(10-9-20(26)24(18)11-16-5-6-16)19(25)8-7-17-14(3)21-22-15(17)4;/h13,16,18H,5-12H2,1-4H3,(H,21,22);1H4.
What are the key properties of 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane?
4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane has a molecular weight of 376.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one;methane is sourced from PubChem (CID 162272307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).