methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

C18H19N5O3 — CID 31968120

IUPACmethyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCc2cccnc2-n2cccn2)c1C
InChIInChI=1S/C18H19N5O3/c1-11-14(18(25)26-3)12(2)22-15(11)17(24)20-10-13-6-4-7-19-16(13)23-9-5-8-21-23/h4-9,22H,10H2,1-3H3,(H,20,24)
InChIKeyHRRJPIRDXRFADV-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.93
Rot. Bonds5

About methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 31968120) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID31968120
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Namemethyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCc2cccnc2-n2cccn2)c1C
InChIInChI=1S/C18H19N5O3/c1-11-14(18(25)26-3)12(2)22-15(11)17(24)20-10-13-6-4-7-19-16(13)23-9-5-8-21-23/h4-9,22H,10H2,1-3H3,(H,20,24)
InChIKeyHRRJPIRDXRFADV-UHFFFAOYSA-N
XLogP1.93
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 31968120) is methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCc2cccnc2-n2cccn2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HRRJPIRDXRFADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11-14(18(25)26-3)12(2)22-15(11)17(24)20-10-13-6-4-7-19-16(13)23-9-5-8-21-23/h4-9,22H,10H2,1-3H3,(H,20,24).
What are the key properties of methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).