ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate

C10H17N3O3 — CID 115907925

IUPACethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CNC(C)CO
InChIInChI=1S/C10H17N3O3/c1-3-16-10(15)9-8(5-12-13-9)4-11-7(2)6-14/h5,7,11,14H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyHPCVWHVYXBHTKE-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.06
Rot. Bonds6

About ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate (PubChem CID 115907925) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
PubChem CID115907925
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CNC(C)CO
InChIInChI=1S/C10H17N3O3/c1-3-16-10(15)9-8(5-12-13-9)4-11-7(2)6-14/h5,7,11,14H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyHPCVWHVYXBHTKE-UHFFFAOYSA-N
XLogP0.06
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115904616
(2R)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propan-1-ol
CID 93257822
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate
CID 154944069
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate
CID 138048435
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentan-2-amine
CID 43663741
4-amino-N-[(2S)-1-hydroxypropan-2-yl]-1H-pyrazole-5-carboxamide
CID 107210477
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110470734

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate (CID 115907925) is ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CNC(C)CO.
What is the InChIKey of ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is HPCVWHVYXBHTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-16-10(15)9-8(5-12-13-9)4-11-7(2)6-14/h5,7,11,14H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 115907925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).