(5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H28N6O — CID 56778647

IUPAC(5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1[nH]ncc1C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C18H28N6O/c1-4-16-15(12-20-21-16)18(25)23-8-5-7-22(10-11-23)13-17-19-6-9-24(17)14(2)3/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3,(H,20,21)
InChIKeyDDPPIHVBOQKUHV-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.10
Rot. Bonds5

About (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56778647) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56778647
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1[nH]ncc1C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C18H28N6O/c1-4-16-15(12-20-21-16)18(25)23-8-5-7-22(10-11-23)13-17-19-6-9-24(17)14(2)3/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3,(H,20,21)
InChIKeyDDPPIHVBOQKUHV-UHFFFAOYSA-N
XLogP2.10
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-ethyl-4-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 45929830
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CID 53612092
(5-ethyl-1H-pyrazol-4-yl)-[3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 53613015
(5-ethyl-1H-pyrazol-4-yl)-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 53619019
(5-Cyclopropyl-1-methylpyrazol-4-yl)-[3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 53620656
(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 56778649
(5-Cyclopropyl-1-methylpyrazol-4-yl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 56779764
4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 70726464
3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 70783682
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone
CID 72142773
(5-ethyl-1H-pyrazol-4-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72143071
N,N-dimethyl-5-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110257821

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56778647) is (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is CCc1[nH]ncc1C(=O)N1CCCN(Cc2nccn2C(C)C)CC1.
What is the InChIKey of (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DDPPIHVBOQKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-4-16-15(12-20-21-16)18(25)23-8-5-7-22(10-11-23)13-17-19-6-9-24(17)14(2)3/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3,(H,20,21).
What are the key properties of (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 344.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56778647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).