3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

C18H21BrN4O2 — CID 86953679

IUPAC3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CN(C2CC2)CCO1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H21BrN4O2/c19-13-3-1-12(2-4-13)16-9-17(22-21-16)18(24)20-10-15-11-23(7-8-25-15)14-5-6-14/h1-4,9,14-15H,5-8,10-11H2,(H,20,24)(H,21,22)
InChIKeyVHTQCUQVPFFDDD-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.43
Rot. Bonds5

About 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 86953679) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID86953679
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CN(C2CC2)CCO1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H21BrN4O2/c19-13-3-1-12(2-4-13)16-9-17(22-21-16)18(24)20-10-15-11-23(7-8-25-15)14-5-6-14/h1-4,9,14-15H,5-8,10-11H2,(H,20,24)(H,21,22)
InChIKeyVHTQCUQVPFFDDD-UHFFFAOYSA-N
XLogP2.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide (CID 86953679) is 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCC1CN(C2CC2)CCO1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VHTQCUQVPFFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c19-13-3-1-12(2-4-13)16-9-17(22-21-16)18(24)20-10-15-11-23(7-8-25-15)14-5-6-14/h1-4,9,14-15H,5-8,10-11H2,(H,20,24)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86953679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).