2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid

C12H19N5O3 — CID 115289155

IUPAC2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)N2CCCNCC2)C(=O)O)cn1
InChIInChI=1S/C12H19N5O3/c1-16-8-9(7-14-16)10(11(18)19)15-12(20)17-5-2-3-13-4-6-17/h7-8,10,13H,2-6H2,1H3,(H,15,20)(H,18,19)
InChIKeyLMUHEJDNUANLRX-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.45
Rot. Bonds3

About 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289155) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289155
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)N2CCCNCC2)C(=O)O)cn1
InChIInChI=1S/C12H19N5O3/c1-16-8-9(7-14-16)10(11(18)19)15-12(20)17-5-2-3-13-4-6-17/h7-8,10,13H,2-6H2,1H3,(H,15,20)(H,18,19)
InChIKeyLMUHEJDNUANLRX-UHFFFAOYSA-N
XLogP-0.45
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289027
2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289133
2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289072
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289282
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[(4-ethylpiperidine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288700
2-(1-methylpyrazol-4-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]acetic acid
CID 115289355
2-[(2-ethylmorpholine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289122
2-(1-methylpyrazol-4-yl)-2-[(2-methylpyrrolidine-2-carbonyl)amino]acetic acid
CID 115288702
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289155) is 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)N2CCCNCC2)C(=O)O)cn1.
What is the InChIKey of 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is LMUHEJDNUANLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-16-8-9(7-14-16)10(11(18)19)15-12(20)17-5-2-3-13-4-6-17/h7-8,10,13H,2-6H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 281.32 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).