1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol

C16H30N4O — CID 107405407

IUPAC1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol
SMILESCc1nn(C)c(N2CCCC(C)(O)CC2)c1CNC(C)C
InChIInChI=1S/C16H30N4O/c1-12(2)17-11-14-13(3)18-19(5)15(14)20-9-6-7-16(4,21)8-10-20/h12,17,21H,6-11H2,1-5H3
InChIKeyHRSJZDNMPRAFNN-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.97
Rot. Bonds4

About 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol

1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol (PubChem CID 107405407) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol
PubChem CID107405407
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol
SMILESCc1nn(C)c(N2CCCC(C)(O)CC2)c1CNC(C)C
InChIInChI=1S/C16H30N4O/c1-12(2)17-11-14-13(3)18-19(5)15(14)20-9-6-7-16(4,21)8-10-20/h12,17,21H,6-11H2,1-5H3
InChIKeyHRSJZDNMPRAFNN-UHFFFAOYSA-N
XLogP1.97
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methyl]propan-2-amine
CID 43280266
1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]piperidin-3-ol
CID 61434543
N-[[1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 61226605
1-[5-(4,4-diethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 63158522
[5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 65283757
4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
CID 107405429
1-(4-amino-3-ethyl-1-methylpyrazol-5-yl)-4-methylazepan-4-ol
CID 107403606
N-[[5-(2,3-dimethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 62124120
N-[[5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 61405309
N-[[5-(2,2-dimethylpyrrolidin-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63217623
1-[1,3-dimethyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]-N-methylmethanamine
CID 43585515
N,N,1,3-tetramethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-amine
CID 43281251

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol?
The IUPAC name of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol (CID 107405407) is 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol is Cc1nn(C)c(N2CCCC(C)(O)CC2)c1CNC(C)C.
What is the InChIKey of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol?
The InChIKey is HRSJZDNMPRAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-12(2)17-11-14-13(3)18-19(5)15(14)20-9-6-7-16(4,21)8-10-20/h12,17,21H,6-11H2,1-5H3.
What are the key properties of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol?
1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol has a molecular weight of 294.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]-4-methylazepan-4-ol is sourced from PubChem (CID 107405407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).