methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate

C17H23N5O2 — CID 56895705

IUPACmethyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H23N5O2/c1-24-17(23)16-15(11-19-20-16)13-22-8-2-7-21(9-10-22)12-14-3-5-18-6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20)
InChIKeyOBFYOPXHFZSRIS-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.30
Rot. Bonds5

About methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate

methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 56895705) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID56895705
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Namemethyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H23N5O2/c1-24-17(23)16-15(11-19-20-16)13-22-8-2-7-21(9-10-22)12-14-3-5-18-6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20)
InChIKeyOBFYOPXHFZSRIS-UHFFFAOYSA-N
XLogP1.30
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56907464
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56909198
methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate
CID 56893568
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3302581
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932
methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 23797769

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate (CID 56895705) is methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1CN1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is OBFYOPXHFZSRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-24-17(23)16-15(11-19-20-16)13-22-8-2-7-21(9-10-22)12-14-3-5-18-6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate?
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 56895705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).