1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate

C12H13N3O2 — CID 64526035

IUPAC1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(N)n[nH]1)c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-8(9-5-3-2-4-6-9)17-12(16)10-7-11(13)15-14-10/h2-8H,1H3,(H3,13,14,15)
InChIKeyJIYYRGHWRXVUON-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.91
Rot. Bonds3

About 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate

1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 64526035) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID64526035
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(N)n[nH]1)c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-8(9-5-3-2-4-6-9)17-12(16)10-7-11(13)15-14-10/h2-8H,1H3,(H3,13,14,15)
InChIKeyJIYYRGHWRXVUON-UHFFFAOYSA-N
XLogP1.91
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl 5-amino-1H-indole-2-carboxylate
CID 107363350
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-(3-amino-1H-pyrazol-5-yl)pentan-2-yl benzoate
CID 123424645
1-phenylethyl 3-amino-4,5-dichlorobenzoate
CID 61308316

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate?
The IUPAC name of 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate (CID 64526035) is 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate is CC(OC(=O)c1cc(N)n[nH]1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is JIYYRGHWRXVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(9-5-3-2-4-6-9)17-12(16)10-7-11(13)15-14-10/h2-8H,1H3,(H3,13,14,15).
What are the key properties of 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate?
1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 231.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 64526035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).