3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C16H23N3O2 — CID 77022695

IUPAC3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(CC2CC2)CC2CC2)c1C=CC(=O)O
InChIInChI=1S/C16H23N3O2/c1-11-14(7-8-15(20)21)16(18(2)17-11)19(9-12-3-4-12)10-13-5-6-13/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyOVSPRZGQGSAXEP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.45
Rot. Bonds7

About 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 77022695) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID77022695
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(CC2CC2)CC2CC2)c1C=CC(=O)O
InChIInChI=1S/C16H23N3O2/c1-11-14(7-8-15(20)21)16(18(2)17-11)19(9-12-3-4-12)10-13-5-6-13/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyOVSPRZGQGSAXEP-UHFFFAOYSA-N
XLogP2.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 77022695) is 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(CC2CC2)CC2CC2)c1C=CC(=O)O.
What is the InChIKey of 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OVSPRZGQGSAXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-14(7-8-15(20)21)16(18(2)17-11)19(9-12-3-4-12)10-13-5-6-13/h7-8,12-13H,3-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77022695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).