ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate

C22H30N4O3 — CID 55833238

IUPACethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC(C)CN3CCCC3)cc2)c1C
InChIInChI=1S/C22H30N4O3/c1-4-29-22(28)20-14-24-26(17(20)3)19-9-7-18(8-10-19)21(27)23-13-16(2)15-25-11-5-6-12-25/h7-10,14,16H,4-6,11-13,15H2,1-3H3,(H,23,27)
InChIKeyKTOVVFUZJXYCAE-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.82
Rot. Bonds8

About ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 55833238) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID55833238
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC(C)CN3CCCC3)cc2)c1C
InChIInChI=1S/C22H30N4O3/c1-4-29-22(28)20-14-24-26(17(20)3)19-9-7-18(8-10-19)21(27)23-13-16(2)15-25-11-5-6-12-25/h7-10,14,16H,4-6,11-13,15H2,1-3H3,(H,23,27)
InChIKeyKTOVVFUZJXYCAE-UHFFFAOYSA-N
XLogP2.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 55833238) is ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCC(C)CN3CCCC3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is KTOVVFUZJXYCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-29-22(28)20-14-24-26(17(20)3)19-9-7-18(8-10-19)21(27)23-13-16(2)15-25-11-5-6-12-25/h7-10,14,16H,4-6,11-13,15H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55833238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).