1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid

C9H15N3O2 — CID 162751377

IUPAC1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
SMILESCC(C)NCCn1cc(C(=O)O)cn1
InChIInChI=1S/C9H15N3O2/c1-7(2)10-3-4-12-6-8(5-11-12)9(13)14/h5-7,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyVJWYDRSWGPSNPK-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.58
Rot. Bonds5

About 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid

1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid (PubChem CID 162751377) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
PubChem CID162751377
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
SMILESCC(C)NCCn1cc(C(=O)O)cn1
InChIInChI=1S/C9H15N3O2/c1-7(2)10-3-4-12-6-8(5-11-12)9(13)14/h5-7,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyVJWYDRSWGPSNPK-UHFFFAOYSA-N
XLogP0.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622359
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
N-propan-2-yl-4-(1-propylpyrazol-4-yl)pent-3-en-1-amine
CID 79598749
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505060
1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483150
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
2-[2-(4-methylpyrazol-1-yl)ethylamino]-N-propan-2-ylpropanamide
CID 113232733
N-(1-methoxy-2-methylpropan-2-yl)-1-[2-(propan-2-ylamino)ethyl]pyrazole-4-sulfonamide
CID 106080694
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid (CID 162751377) is 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid is CC(C)NCCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid?
The InChIKey is VJWYDRSWGPSNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)10-3-4-12-6-8(5-11-12)9(13)14/h5-7,10H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid?
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid has a molecular weight of 197.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 162751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).