4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

C18H26N4O3 — CID 138378728

IUPAC4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCCN(C(=O)C2CC23CCCC3)CC1
InChIInChI=1S/C18H26N4O3/c23-16(14-10-18(14)4-1-2-5-18)22-7-3-6-21(8-9-22)12-13-11-19-20-15(13)17(24)25/h11,14H,1-10,12H2,(H,19,20)(H,24,25)
InChIKeyGTCKZBHEPXSIKC-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.72
Rot. Bonds4

About 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 138378728) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID138378728
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCCN(C(=O)C2CC23CCCC3)CC1
InChIInChI=1S/C18H26N4O3/c23-16(14-10-18(14)4-1-2-5-18)22-7-3-6-21(8-9-22)12-13-11-19-20-15(13)17(24)25/h11,14H,1-10,12H2,(H,19,20)(H,24,25)
InChIKeyGTCKZBHEPXSIKC-UHFFFAOYSA-N
XLogP1.72
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 138378728) is 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCCN(C(=O)C2CC23CCCC3)CC1.
What is the InChIKey of 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GTCKZBHEPXSIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-16(14-10-18(14)4-1-2-5-18)22-7-3-6-21(8-9-22)12-13-11-19-20-15(13)17(24)25/h11,14H,1-10,12H2,(H,19,20)(H,24,25).
What are the key properties of 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 138378728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).