N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide

C16H29N5O — CID 127245458

IUPACN,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(C)n1nccc1CN1CCN(C)CC(C(=O)N(C)C)C1
InChIInChI=1S/C16H29N5O/c1-13(2)21-15(6-7-17-21)12-20-9-8-19(5)10-14(11-20)16(22)18(3)4/h6-7,13-14H,8-12H2,1-5H3
InChIKeyFFOMPIXBONROSB-UHFFFAOYSA-N
MW307.44 g/mol
LogP0.92
Rot. Bonds4

About N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide

N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 127245458) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID127245458
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC NameN,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(C)n1nccc1CN1CCN(C)CC(C(=O)N(C)C)C1
InChIInChI=1S/C16H29N5O/c1-13(2)21-15(6-7-17-21)12-20-9-8-19(5)10-14(11-20)16(22)18(3)4/h6-7,13-14H,8-12H2,1-5H3
InChIKeyFFOMPIXBONROSB-UHFFFAOYSA-N
XLogP0.92
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 110098547
1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 127245456
[1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120837782
(6R)-1-[(3,4-difluorophenyl)methyl]-N,N,4-trimethyl-1,4-diazepane-6-carboxamide
CID 124971585
(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135677
N,N-dimethyl-6-[(2R)-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]pyridin-2-amine
CID 124980154
1-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-3-yl]ethanamine
CID 120841095
N-[[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842604
(6R)-N,1-dimethyl-4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125022126
3-methyl-5-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128983203
2-(1,4-dimethylpiperazin-2-yl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197551
N-methyl-2-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120843546

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide (CID 127245458) is N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide is CC(C)n1nccc1CN1CCN(C)CC(C(=O)N(C)C)C1.
What is the InChIKey of N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is FFOMPIXBONROSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-13(2)21-15(6-7-17-21)12-20-9-8-19(5)10-14(11-20)16(22)18(3)4/h6-7,13-14H,8-12H2,1-5H3.
What are the key properties of N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).