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

C14H25N5O — CID 127245456

IUPAC1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(C)n1nccc1CN1CCN(C)CC(C(N)=O)C1
InChIInChI=1S/C14H25N5O/c1-11(2)19-13(4-5-16-19)10-18-7-6-17(3)8-12(9-18)14(15)20/h4-5,11-12H,6-10H2,1-3H3,(H2,15,20)
InChIKeyMQUHOEWMLBLRER-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.31
Rot. Bonds4

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

1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 127245456) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID127245456
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
SMILESCC(C)n1nccc1CN1CCN(C)CC(C(N)=O)C1
InChIInChI=1S/C14H25N5O/c1-11(2)19-13(4-5-16-19)10-18-7-6-17(3)8-12(9-18)14(15)20/h4-5,11-12H,6-10H2,1-3H3,(H2,15,20)
InChIKeyMQUHOEWMLBLRER-UHFFFAOYSA-N
XLogP0.31
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N,1-trimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 127245458
1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 110098547
[1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120837782
(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 124969991
(6S)-1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 125003893
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
(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
1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127247823
N-[[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842604
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide (CID 127245456) is 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide is CC(C)n1nccc1CN1CCN(C)CC(C(N)=O)C1.
What is the InChIKey of 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is MQUHOEWMLBLRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11(2)19-13(4-5-16-19)10-18-7-6-17(3)8-12(9-18)14(15)20/h4-5,11-12H,6-10H2,1-3H3,(H2,15,20).
What are the key properties of 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide?
1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).