5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C24H25N5O4 — CID 75202758

IUPAC5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H25N5O4/c1-3-20(30)28-12-11-16(14-28)29-23(25)21(24(26)31)22(27-29)15-7-9-17(10-8-15)33-19-6-4-5-18(13-19)32-2/h3-10,13,16H,1,11-12,14,25H2,2H3,(H2,26,31)/t16-/m1/s1
InChIKeyROFKRYXQFXVOQX-MRXNPFEDSA-N
MW447.50 g/mol
LogP2.99
Rot. Bonds7

About 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 75202758) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID75202758
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H25N5O4/c1-3-20(30)28-12-11-16(14-28)29-23(25)21(24(26)31)22(27-29)15-7-9-17(10-8-15)33-19-6-4-5-18(13-19)32-2/h3-10,13,16H,1,11-12,14,25H2,2H3,(H2,26,31)/t16-/m1/s1
InChIKeyROFKRYXQFXVOQX-MRXNPFEDSA-N
XLogP2.99
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 75202758) is 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is ROFKRYXQFXVOQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-3-20(30)28-12-11-16(14-28)29-23(25)21(24(26)31)22(27-29)15-7-9-17(10-8-15)33-19-6-4-5-18(13-19)32-2/h3-10,13,16H,1,11-12,14,25H2,2H3,(H2,26,31)/t16-/m1/s1.
What are the key properties of 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(3-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 75202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).